Molecule card · MolClass #9856
5464763
5464763: 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
- 5464763HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9856
- InChIKey
- VWLPEJSPURQONM-FUJNXNNZSA-O
- Canonical SMILES
- CCOc4ccc3c(C=CC(=CC=C1C=C(C)c2ccc[n+]c2(C1(=O)))N3(C))c4
- Standard InChI
- InChI=1S/C24H22N2O2/c1-4-28-20-11-12-22-17(15-20)7-9-19(26(22)3)10-8-18-14-16(2)21-6-5-13-25-23(21)24(18)27/h5-15H,4H2,1-3H3/p+1/b18-8+,19-10+
- Stored Murcko scaffold
- c1ccc2NC(=CC=C3C=Cc4ccc[nH+]c4[CH]3)C=Cc2c1
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
- 2
- 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
- 43.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 371.453 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.732
- 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 · 5464763