Molecule card · MolClass #32316
3712446
3712446: 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
- 3712446Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32316
- InChIKey
- LWVJCTAETOQWNG-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc1nnc(n1c3ccccc23)SC(C)C#N
- Standard InChI
- InChI=1S/C14H12N4S/c1-9-7-13-16-17-14(19-10(2)8-15)18(13)12-6-4-3-5-11(9)12/h3-7,10H,1-2H3
- Stored Murcko scaffold
- n1nc2ccc3ccccc3n2c1
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 268.338 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.84
- 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 · 3712446