Molecule card · MolClass #34391
49665817
49665817: 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
- 49665817Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34391
- InChIKey
- CWOLTMHYVIZTCW-UHFFFAOYSA-N
- Canonical SMILES
- O=C2CCN(Cc1ccc(cc1)Cl)N2
- Standard InChI
- InChI=1S/C10H11ClN2O/c11-9-3-1-8(2-4-9)7-13-6-5-10(14)12-13/h1-4H,5-7H2,(H,12,14)
- Stored Murcko scaffold
- c1ccc(cc1)CN2N[CH]CC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 210.66 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.443
- 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 · 49665817