Molecule card · MolClass #26378
24789501
24789501: 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
- 24789501Antifungal Pump Inhibitors · compound_name24789501Mitochondrial Fusion · compound_name
- MolClass ID
- 26378
- InChIKey
- QESSEGSTHNDARV-UHFFFAOYSA-N
- Canonical SMILES
- CN1C(=O)C2=C(NC1=S)c3ccccc3(CC2(C)(C))
- Standard InChI
- InChI=1S/C15H16N2OS/c1-15(2)8-9-6-4-5-7-10(9)12-11(15)13(18)17(3)14(19)16-12/h4-7H,8H2,1-3H3,(H,16,19)
- Stored Murcko scaffold
- [N]1[CH]NC=2c3ccccc3CCC2[CH]1
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.
- 24806577#44679
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 272.367 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.096
- 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 · 24789501
Mitochondrial Fusion
Dataset #19 · 24789501