Molecule card · MolClass #10571
1093414
1093414: 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
- 1093414HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10571
- InChIKey
- ZEAZJNKPMRTFQD-UHFFFAOYSA-N
- Canonical SMILES
- COCc1cc(C)nc4c1c(N)c(C(=O)N2CCN(CC2)c3ccccc3)s4
- Standard InChI
- InChI=1S/C21H24N4O2S/c1-14-12-15(13-27-2)17-18(22)19(28-20(17)23-14)21(26)25-10-8-24(9-11-25)16-6-4-3-5-7-16/h3-7,12H,8-11,13,22H2,1-2H3
- Stored Murcko scaffold
- n1cccc2cc(sc12)[CH]N3CCN(c4ccccc4)CC3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 396.508 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.697
- 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 · 1093414