Molecule card · MolClass #27040
47198946
47198946: 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
- 47198946Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27040
- InChIKey
- OQZFIOMJLVIHSV-UHFFFAOYSA-N
- Canonical SMILES
- COC=1C(=O)N(N=CC=1Cl)c2cccc(C)c2
- Standard InChI
- InChI=1S/C12H11ClN2O2/c1-8-4-3-5-9(6-8)15-12(16)11(17-2)10(13)7-14-15/h3-7H,1-2H3
- Stored Murcko scaffold
- N1=CC=C[CH]N1c2ccccc2
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 250.681 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.018
- 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 · 47198946