Molecule card · MolClass #29603
24806845
24806845: 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
- 24806845Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29603
- InChIKey
- DCCQIFALWAYPOM-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc2OC(=O)C(=Cc2(c1))c3cn4ccc(C)cc4(n3)
- Standard InChI
- InChI=1S/C18H14N2O3/c1-11-5-6-20-10-15(19-17(20)7-11)14-9-12-8-13(22-2)3-4-16(12)23-18(14)21/h3-10H,1-2H3
- Stored Murcko scaffold
- n1c(cn2ccccc12)C=3[CH]Oc4ccccc4C3
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
- 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
- 52.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.316 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.359
- 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 · 24806845