Molecule card · MolClass #33648
3712732
3712732: 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
- 3712732Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33648
- InChIKey
- ZMFQWIPCIBDUFU-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccc2c(CCCC12(NC(=O)NC1(=O)))c3
- Standard InChI
- InChI=1S/C13H14N2O3/c1-18-9-4-5-10-8(7-9)3-2-6-13(10)11(16)14-12(17)15-13/h4-5,7H,2-3,6H2,1H3,(H2,14,15,16,17)
- Stored Murcko scaffold
- c1ccc2c(c1)CCCC32[CH]N[CH]N3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 246.262 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.465
- 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 · 3712732