Molecule card · MolClass #10841
665006
665006: 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
- 665006HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10841
- InChIKey
- XHPKMOIQVIRHNF-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)N2CCN(CC2)c5nc3c(C(=O)N(C)C(=O)N3(C))n5(Cc4ccccc4)
- Standard InChI
- InChI=1S/C25H28N6O3/c1-27-22-21(23(32)28(2)25(27)33)31(17-18-7-5-4-6-8-18)24(26-22)30-15-13-29(14-16-30)19-9-11-20(34-3)12-10-19/h4-12H,13-17H2,1-3H3
- Stored Murcko scaffold
- n1cnc2nc(n(c2c1)Cc3ccccc3)N4CCN(c5ccccc5)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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 460.529 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.224
- 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 · 665006