Molecule card · MolClass #29297
49665788
49665788: 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
- 49665788Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29297
- InChIKey
- YMNDGBVUGBSQOV-UHFFFAOYSA-N
- Canonical SMILES
- CCN2C(C)=CC(=O)C=C2(c1ccc(cc1)Cl)
- Standard InChI
- InChI=1S/C14H14ClNO/c1-3-16-10(2)8-13(17)9-14(16)11-4-6-12(15)7-5-11/h4-9H,3H2,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)C2=C[CH]C=CN2
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.
- 49666717#32015
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 20.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 247.721 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.971
- 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 · 49665788