Molecule card · MolClass #10504
1512403
1512403: 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
- 1512403HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10504
- InChIKey
- VGTKHURTHBFCHG-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)S(=O)(=O)N2CCN(CC2)c3nc5ccccc5(nc3n4nc(C)cc4(C))
- Standard InChI
- InChI=1S/C24H26N6O2S/c1-17-8-10-20(11-9-17)33(31,32)29-14-12-28(13-15-29)23-24(30-19(3)16-18(2)27-30)26-22-7-5-4-6-21(22)25-23/h4-11,16H,12-15H2,1-3H3
- Stored Murcko scaffold
- n1cccn1-c2nc3ccccc3nc2N4CCN(Sc5ccccc5)CC4
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 462.569 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.432
- 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 · 1512403