Molecule card · MolClass #10664
830758
830758: 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
- 830758HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10664
- InChIKey
- FBFBAPSLPYJLAV-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)N4CCN(c2ccccc2)C4(c3cccs3)
- Standard InChI
- InChI=1S/C19H18N2S/c1-3-8-16(9-4-1)20-13-14-21(17-10-5-2-6-11-17)19(20)18-12-7-15-22-18/h1-12,15,19H,13-14H2
- Stored Murcko scaffold
- s1cccc1C2N(c3ccccc3)CCN2c4ccccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 34.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.426 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.294
- 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 · 830758