Molecule card · MolClass #28572
24781363
24781363: 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
- 24781363Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28572
- InChIKey
- HUMLXXZVIXMUHE-UHFFFAOYSA-N
- Canonical SMILES
- O=C2OCc1cc(ccc12)n3cccc3
- Standard InChI
- InChI=1S/C12H9NO2/c14-12-11-4-3-10(7-9(11)8-15-12)13-5-1-2-6-13/h1-7H,8H2
- Stored Murcko scaffold
- O1[CH]c2ccc(cc2C1)-n3cccc3
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.
- 1984822#17301
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 31.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 199.206 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.313
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 24781363