Molecule card · MolClass #33632
49640673
49640673: 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
- 49640673Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33632
- InChIKey
- YSQOCAKXILHFQX-UHFFFAOYSA-N
- Canonical SMILES
- CC=2C=C(O)N(Cc1ccccc1)C(=O)C=2(C#N)
- Standard InChI
- InChI=1S/C14H12N2O2/c1-10-7-13(17)16(14(18)12(10)8-15)9-11-5-3-2-4-6-11/h2-7,17H,9H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)CN2[CH]C=CC=C2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 64.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 240.258 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.858
- 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 · 49640673