Molecule card · MolClass #10310
2912806
2912806: 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
- 2912806HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10310
- InChIKey
- UNWUSEDXDNFGLV-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc3c(C(=O)NCC1CCCO1)c2CCCCc2s3)c4cccs4
- Standard InChI
- InChI=1S/C19H22N2O3S2/c22-17(15-8-4-10-25-15)21-19-16(13-6-1-2-7-14(13)26-19)18(23)20-11-12-5-3-9-24-12/h4,8,10,12H,1-3,5-7,9,11H2,(H,20,23)(H,21,22)
- Stored Murcko scaffold
- O1CCCC1CN[CH]c2c(sc3c2CCCC3)N[CH]c4sccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 123.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 390.522 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.194
- 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 · 2912806