Molecule card · MolClass #10066
3238539
3238539: 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
- 3238539HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10066
- InChIKey
- AFVNMKPJTBIDTM-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)N2CCN(CC2)C(=O)c4cc3c(nn(C)c3s4)c5cccc(c5)OC
- Standard InChI
- InChI=1S/C25H26N4O3S/c1-27-25-21(23(26-27)17-5-4-6-20(15-17)32-3)16-22(33-25)24(30)29-13-11-28(12-14-29)18-7-9-19(31-2)10-8-18/h4-10,15-16H,11-14H2,1-3H3
- Stored Murcko scaffold
- n1[nH]c2sc(cc2c1-c3ccccc3)[CH]N4CCN(c5ccccc5)CC4
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 462.566 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.091
- 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 · 3238539