Molecule card · MolClass #31381
4242868
4242868: 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
- 4242868Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31381
- InChIKey
- FGKASDLHVGPAKM-UHFFFAOYSA-N
- Canonical SMILES
- CC3CC=2N=C(N(Cc1ccccc1)C(=O)C=2S3)SC
- Standard InChI
- InChI=1S/C15H16N2OS2/c1-10-8-12-13(20-10)14(18)17(15(16-12)19-2)9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
- Stored Murcko scaffold
- N1=CN([CH]C=2SCCC12)Cc3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.433 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.733
- 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 · 4242868