Molecule card · MolClass #48652
24792056
24792056: 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
- 24792056Mitochondrial Fusion · compound_name
- MolClass ID
- 48652
- InChIKey
- KGPYBXICJRCAHH-QPEQYQDCSA-N
- Canonical SMILES
- Cc1ccc(cc1)N3C(=O)NC(=O)C(=Cc2cnc(nc2)SC)C3(=O)
- Standard InChI
- InChI=1S/C17H14N4O3S/c1-10-3-5-12(6-4-10)21-15(23)13(14(22)20-17(21)24)7-11-8-18-16(25-2)19-9-11/h3-9H,1-2H3,(H,20,22,24)/b13-7-
- Stored Murcko scaffold
- n1cncc(c1)C=C2[CH]N[CH]N([CH]2)c3ccccc3
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.
- 24806556#48807
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.385 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.375
- 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 · 24792056