Molecule card · MolClass #26424
14719198
14719198: 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
- 14719198Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26424
- InChIKey
- ITPHLFVKBSXYMI-UHFFFAOYSA-N
- Canonical SMILES
- NC(=O)CN1N=C(CSC1(=O))c2cc(Cl)sc2Cl
- Standard InChI
- InChI=1S/C9H7Cl2N3O2S2/c10-6-1-4(8(11)18-6)5-3-17-9(16)14(13-5)2-7(12)15/h1H,2-3H2,(H2,12,15)
- Stored Murcko scaffold
- [N]1N=C(c2cscc2)CS[CH]1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 129.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.209 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.568
- 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 · 14719198