Molecule card · MolClass #10724
750545
750545: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 750545HSP90 PPI Inhibition · compound_name7977799Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 10724
- InChIKey
- LVQIYCDNKKYDRW-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cc2c(ccc1nonc12)n3c4ccccc4
- Standard InChI
- InChI=1S/C15H11N3O/c1-10-9-12-14(8-7-13-15(12)17-19-16-13)18(10)11-5-3-2-4-6-11/h2-9H,1H3
- Stored Murcko scaffold
- n1onc2c1ccc3c2ccn3-c4ccccc4
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 249.268 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.931
- 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 · 750545
Antifungal Pump Inhibitors
Dataset #18 · 7977799