Molecule card · MolClass #9989
3244198
3244198: 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
- 3244198HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9989
- InChIKey
- UNBALVWETPCBCC-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccnc(c1)N2CCN(CC2)C(=O)CSc3nc5ccccc5(nc3N4CCCCC4)
- Standard InChI
- InChI=1S/C25H30N6OS/c1-19-9-10-26-22(17-19)29-13-15-30(16-14-29)23(32)18-33-25-24(31-11-5-2-6-12-31)27-20-7-3-4-8-21(20)28-25/h3-4,7-10,17H,2,5-6,11-16,18H2,1H3
- Stored Murcko scaffold
- n1ccccc1N2CCN([CH]CSc3nc4ccccc4nc3N5CCCCC5)CC2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 462.612 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.607
- 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 · 3244198