Molecule card · MolClass #29045
22412614
22412614: 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
- 22412614Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29045
- InChIKey
- UTQSNRFGRKTOHC-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(O)c(cc1Cl)c2ccno2
- Standard InChI
- InChI=1S/C10H8ClNO2/c1-6-4-9(13)7(5-8(6)11)10-2-3-12-14-10/h2-5,13H,1H3
- Stored Murcko scaffold
- n1oc(cc1)-c2ccccc2
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.
- 32306-29-9#3432
- 4241358#52211
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 209.629 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.139
- 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 · 22412614