Molecule card · MolClass #31560
857495
857495: 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
- 857495Antifungal Pump Inhibitors · compound_name857495Mitochondrial Fusion · compound_name
- MolClass ID
- 31560
- InChIKey
- LYIOYMUIZFUFJR-UHFFFAOYSA-N
- Canonical SMILES
- CC=1CC(C)(C)NC(=O)C=1Sc2ccccn2
- Standard InChI
- InChI=1S/C13H16N2OS/c1-9-8-13(2,3)15-12(16)11(9)17-10-6-4-5-7-14-10/h4-7H,8H2,1-3H3,(H,15,16)
- Stored Murcko scaffold
- n1ccccc1SC=2[CH]NCCC2
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.
No other molecules currently have this stored scaffold.
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 248.346 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.65
- 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 · 857495
Mitochondrial Fusion
Dataset #19 · 857495