Molecule card · MolClass #26651
24819167
24819167: 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
- 24819167Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26651
- InChIKey
- KJYNRCUUXAKNHR-UHFFFAOYSA-N
- Canonical SMILES
- CCn1c(nnc1S)C2=NN(C=CC2(=O))c3ccccc3
- Standard InChI
- InChI=1S/C14H13N5OS/c1-2-18-13(15-16-14(18)21)12-11(20)8-9-19(17-12)10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H,16,21)
- Stored Murcko scaffold
- n1nc([nH]c1)C2=NN(C=C[CH]2)c3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.353 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.79
- 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 · 24819167