Molecule card · MolClass #10551
1244882
1244882: 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
- 1244882HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10551
- InChIKey
- OMNDXCBHUSIAJJ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)N2CCN(CC2)c3nc(nc(n3)N4CCCCC4)NC(C)(C)C
- Standard InChI
- InChI=1S/C23H35N7O/c1-23(2,3)27-20-24-21(29-12-6-5-7-13-29)26-22(25-20)30-16-14-28(15-17-30)18-8-10-19(31-4)11-9-18/h8-11H,5-7,12-17H2,1-4H3,(H,24,25,26,27)
- Stored Murcko scaffold
- n1cnc(nc1N2CCN(c3ccccc3)CC2)N4CCCCC4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 425.571 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.397
- 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 · 1244882