Molecule card · MolClass #32188
4263951
4263951: 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
- 4263951Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32188
- InChIKey
- OCTSBGDMFHHREW-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)C2=C(O)C=C(C)N(Cc1ccccc1)C2(=O)
- Standard InChI
- InChI=1S/C15H15NO3/c1-10-8-13(18)14(11(2)17)15(19)16(10)9-12-6-4-3-5-7-12/h3-8,18H,9H2,1-2H3
- 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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 257.285 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.118
- 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 · 4263951