Molecule card · MolClass #37351
24780458
24780458: 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
- 24780458Mitochondrial Fusion · compound_name
- MolClass ID
- 37351
- InChIKey
- BXYVEJCBZKVZOP-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)N2C(NC(=O)C(C#N)=C2S)c3ccco3
- Standard InChI
- InChI=1S/C16H13N3O2S/c1-10-4-2-5-11(8-10)19-14(13-6-3-7-21-13)18-15(20)12(9-17)16(19)22/h2-8,14,22H,1H3,(H,18,20)
- Stored Murcko scaffold
- o1cccc1C2N[CH]C=CN2c3ccccc3
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
- 4
- 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
- 108.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.36 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.869
- 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 · 24780458