Molecule card · MolClass #47807
24824337
24824337: 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
- 24824337Mitochondrial Fusion · compound_name
- MolClass ID
- 47807
- InChIKey
- XEVDFPVGFVASAK-XNTDXEJSSA-N
- Canonical SMILES
- Cc1ccc(cc1)NC=C3C(=O)Nc2ccccc2S3
- Standard InChI
- InChI=1S/C16H14N2OS/c1-11-6-8-12(9-7-11)17-10-15-16(19)18-13-4-2-3-5-14(13)20-15/h2-10,17H,1H3,(H,18,19)/b15-10+
- Stored Murcko scaffold
- S1C(=CNc2ccccc2)[CH]Nc3ccccc13
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 282.362 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.414
- 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.
Mitochondrial Fusion
Dataset #19 · 24824337