Molecule card · MolClass #25603
24824365
24824365: 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
- 24824365Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25603
- InChIKey
- GAJWBWVJAFNQIO-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)C2=CN=C1N(N=CS1)C2(=O)
- Standard InChI
- InChI=1S/C7H5N3O2S/c1-4(11)5-2-8-7-10(6(5)12)9-3-13-7/h2-3H,1H3
- Stored Murcko scaffold
- N=1C=C[CH]N2N=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
- 5
- 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
- 87.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 195.2 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.141
- 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 · 24824365