Molecule card · MolClass #34214
50085832
50085832: 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
- 50085832Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34214
- InChIKey
- BNTRNCNLVVLOFR-UHFFFAOYSA-O
- Canonical SMILES
- COc1ccc(cc1)[N+]=C(C)N(C)CCNS(=O)(=O)c2ccc(cc2)Cl
- Standard InChI
- InChI=1S/C18H22ClN3O3S/c1-14(21-16-6-8-17(25-3)9-7-16)22(2)13-12-20-26(23,24)18-10-4-15(19)5-11-18/h4-11,20H,12-13H2,1-3H3/p+1
- Stored Murcko scaffold
- S(NCCNC=[NH+]c1ccccc1)c2ccccc2
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 396.913 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.832
- 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 · 50085832