Molecule card · MolClass #29811
24840737
24840737: 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
- 24840737Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29811
- InChIKey
- JUDOZXZVWBCGSJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=C(CCl)N=C3N1c2ccccc2S3
- Standard InChI
- InChI=1S/C11H7ClN2OS/c12-6-7-5-10(15)14-8-3-1-2-4-9(8)16-11(14)13-7/h1-5H,6H2
- Stored Murcko scaffold
- N=1C=C[CH]N2C1Sc3ccccc32
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 250.706 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.708
- 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 · 24840737