Molecule card · MolClass #10505
1511410
1511410: 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
- 1511410HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10505
- InChIKey
- JSAIRHVHSYQFOW-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)n(n1)c4nc5ccccc5(nc4(Nc2ccc3OCOc3(c2)))
- Standard InChI
- InChI=1S/C20H17N5O2/c1-12-9-13(2)25(24-12)20-19(22-15-5-3-4-6-16(15)23-20)21-14-7-8-17-18(10-14)27-11-26-17/h3-10H,11H2,1-2H3,(H,21,22)
- Stored Murcko scaffold
- n1cccn1-c2nc3ccccc3nc2Nc4ccc5OCOc5c4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 359.382 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.677
- 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 · 1511410