Molecule card · MolClass #30889
17387483
17387483: 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
- 17387483Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30889
- InChIKey
- UIMBLJXFGFQSAN-UHFFFAOYSA-N
- Canonical SMILES
- CC=2N=C1N(C=CS1)C(=O)C=2Cl
- Standard InChI
- InChI=1S/C7H5ClN2OS/c1-4-5(8)6(11)10-2-3-12-7(10)9-4/h2-3H,1H3
- Stored Murcko scaffold
- N=1C=C[CH]N2C=CSC12
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.
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 200.647 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.022
- 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 · 17387483