Molecule card · MolClass #34629
24816292
24816292: 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
- 24816292Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34629
- InChIKey
- NPFFPPBWQMOXRD-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cc1cccs1)N2CCN=C2SCc3ccccc3Cl
- Standard InChI
- InChI=1S/C16H15ClN2OS2/c17-14-6-2-1-4-12(14)11-22-16-18-7-8-19(16)15(20)10-13-5-3-9-21-13/h1-6,9H,7-8,10-11H2
- Stored Murcko scaffold
- N1=C(SCc2ccccc2)N([CH]Cc3sccc3)CC1
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.889 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.894
- 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 · 24816292