Molecule card · MolClass #30091
49649048
49649048: 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
- 49649048Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30091
- InChIKey
- SDWPMGMCUCHVSO-UHFFFAOYSA-N
- Canonical SMILES
- Cc3ccc4nc1CCCc1c(Nc2cccc(O)c2)c4(c3)
- Standard InChI
- InChI=1S/C19H18N2O/c1-12-8-9-18-16(10-12)19(15-6-3-7-17(15)21-18)20-13-4-2-5-14(22)11-13/h2,4-5,8-11,22H,3,6-7H2,1H3,(H,20,21)
- Stored Murcko scaffold
- n1c2ccccc2c(Nc3ccccc3)c4c1CCC4
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.
- ZINC04905628#23638
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.36 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.717
- 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 · 49649048