Molecule card · MolClass #29182
24819106
24819106: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24819106Antifungal Pump Inhibitors · compound_name24819106Mitochondrial Fusion · compound_name
- MolClass ID
- 29182
- InChIKey
- KVLQFTROVUUAOF-UHFFFAOYSA-N
- Canonical SMILES
- Nc1c(cnn1c2nc(cs2)c3ccc(F)cc3)c4ccccn4
- Standard InChI
- InChI=1S/C17H12FN5S/c18-12-6-4-11(5-7-12)15-10-24-17(22-15)23-16(19)13(9-21-23)14-3-1-2-8-20-14/h1-10H,19H2
- Stored Murcko scaffold
- n1ccccc1-c2cnn(c2)-c3nc(cs3)-c4ccccc4
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.
- 24820634#48651
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.376 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.53
- 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 · 24819106
Mitochondrial Fusion
Dataset #19 · 24819106