Molecule card · MolClass #31263
24836115
24836115: 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
- 24836115Antifungal Pump Inhibitors · compound_name24836115Mitochondrial Fusion · compound_name
- MolClass ID
- 31263
- InChIKey
- JUHZUHRMNRSGTN-UHFFFAOYSA-N
- Canonical SMILES
- O=C1CCC(=NN1C2CCS(=O)(=O)C2)C(=O)Nc3cccnc3
- Standard InChI
- InChI=1S/C14H16N4O4S/c19-13-4-3-12(14(20)16-10-2-1-6-15-8-10)17-18(13)11-5-7-23(21,22)9-11/h1-2,6,8,11H,3-5,7,9H2,(H,16,20)
- Stored Murcko scaffold
- n1cccc(c1)N[CH]C2=NN([CH]CC2)C3CSCC3
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.
- 24832727#42930
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.368 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.484
- 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 · 24836115
Mitochondrial Fusion
Dataset #19 · 24836115