Molecule card · MolClass #10328
2863460
2863460: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 2863460HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10328
- InChIKey
- WMXGHVCQUVNJPO-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C2CC(=O)C4=C(C2)NC(C)=C(C#N)C4(c3ccc(cc3)N(C)C)
- Standard InChI
- InChI=1S/C26H27N3O2/c1-16-22(15-27)25(18-5-9-20(10-6-18)29(2)3)26-23(28-16)13-19(14-24(26)30)17-7-11-21(31-4)12-8-17/h5-12,19,25,28H,13-14H2,1-4H3
- Stored Murcko scaffold
- c1ccc(cc1)C2C=CNC3=C2[CH]CC(c4ccccc4)C3
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
- 1290095#18190
- COC(=O)C1C(c2cc(Br)c(O)c(OC)c2)C2C(=O)CC(CC=2NC=1C)c1ccccc1#152163
- COC(=O)C1C(c2ccccc2I)C2C(=O)CC(CC=2NC=1C)c1ccccc1#152215
- CCCOc1ccc(cc1OC)C1C(=C(C)NC2CC(CC(=O)C1=2)c1ccc(Cl)cc1)C(=O)OC#152494
- COC(=O)C1C(c2ccccc2Br)C2C(=O)CC(CC=2NC=1C)c1ccc(OC)cc1#152539
- COC(=O)C1C(c2ccccc2Cl)C2C(=O)CC(CC=2NC=1C)c1ccc(OC)cc1#152551
- CCOC(=O)C1C(c2ccccc2OC(C)C)C2C(=O)CC(CC=2NC=1C)c1ccc(OC)cc1#152559
- COC(=O)C1C(c2cccc(OC)c2OC)C2C(=O)CC(CC=2NC=1C)c1ccc(Cl)cc1#152566
- COCCOC(=O)C1C(c2ccccc2F)C2C(=O)CC(CC=2NC=1C)c1ccc(Cl)cc1#152569
- CCOCCOC(=O)C1C(c2ccc(F)cc2)C2C(=O)CC(CC=2NC=1C)c1ccccc1#152575
- [O-][N+](=O)c1ccccc1C1C(=C(C)NC2CC(CC(=O)C1=2)c1ccccc1)C(=O)OCC#152578
- COCCOC(=O)C1C(c2ccc(C)cc2)C2C(=O)CC(CC=2NC=1C)c1ccc(OC)cc1#152579
- CCOc1cc(ccc1OC(C)=O)C1C(=C(C)NC2CC(CC(=O)C1=2)c1ccccc1)C(=O)OC#152615
- COC(=O)C1C(c2cccc(F)c2)C2C(=O)CC(CC=2NC=1C)c1ccc(OC)cc1#153391
- COC(=O)C1C(c2ccccc2F)C2C(=O)CC(CC=2NC=1C)c1ccc(Cl)cc1#153400
- CCOC(=O)C1C(c2ccccc2F)C2C(=O)CC(CC=2NC=1C)c1ccc(OC)cc1#153408
- [O-][N+](=O)c1cccc(c1)C1C(=C(C)NC2CC(CC(=O)C1=2)c1ccc(Cl)cc1)C(=O)OC#153574
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 413.512 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.595
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
HSP90 PPI Inhibition
Dataset #9 · 2863460