Molecule card · MolClass #10935
660016
660016: 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
- 660016HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10935
- InChIKey
- FSPIIMLVWZQWBJ-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C2=C(C)NC(=C(C#N)C2(c1ccc(cc1)C(=O)OC))SCC(=O)OC
- Standard InChI
- InChI=1S/C21H22N2O6S/c1-5-29-21(26)17-12(2)23-19(30-11-16(24)27-3)15(10-22)18(17)13-6-8-14(9-7-13)20(25)28-4/h6-9,18,23H,5,11H2,1-4H3
- Stored Murcko scaffold
- c1ccc(cc1)C2C=CNC=C2
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.
- LOPAC 00176#145
- LOPAC 00927#455
- LOPAC 01321#695
- LOPAC 00213#749
- LOPAC 00216#808
- LOPAC 00217#818
- nitrendipine#1228
- Nemadipine-A#2096
- Analog 6#2097
- Analog 1#2098
- AMLODIPINE BESYLATE#2267
- Nemadipine-B#2355
- VI#2366
- Analog 7#2367
- Analog 5#2368
- V#2369
- Analog 19#2370
- IV#2371
- I#2372
- Analog 4#2373
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 140.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 430.476 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.084
- 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 · 660016