Molecule card · MolClass #35429
4246010
4246010: 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
- 4246010Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35429
- InChIKey
- LBZMJRVHAZGIAZ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccccc1N2CCN(CC2)C(=O)c3cc(on3)c4cccs4
- Standard InChI
- InChI=1S/C19H19N3O3S/c1-24-16-6-3-2-5-15(16)21-8-10-22(11-9-21)19(23)14-13-17(25-20-14)18-7-4-12-26-18/h2-7,12-13H,8-11H2,1H3
- Stored Murcko scaffold
- n1oc(cc1[CH]N2CCN(c3ccccc3)CC2)-c4sccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 369.439 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.07
- 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 · 4246010