Molecule card · MolClass #10511
1341381
1341381: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 1341381HSP90 PPI Inhibition · compound_name7976121Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 10511
- InChIKey
- XUUIPOIEZCJKRG-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)C1=C(NC(=NC1=S)c2ccccc2)N3CCN(CC3)Cc4ccccc4
- Standard InChI
- InChI=1S/C23H24N4OS/c1-17(28)20-22(24-21(25-23(20)29)19-10-6-3-7-11-19)27-14-12-26(13-15-27)16-18-8-4-2-5-9-18/h2-11H,12-16H2,1H3,(H,24,25,29)
- Stored Murcko scaffold
- N=1[CH]C=C(NC1c2ccccc2)N3CCN(Cc4ccccc4)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
- 5
- 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
- 80.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 404.53 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.584
- 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 · 1341381
Antifungal Pump Inhibitors
Dataset #18 · 7976121