Molecule card · MolClass #37401
24783206
24783206: 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
- 24783206Mitochondrial Fusion · compound_name
- MolClass ID
- 37401
- InChIKey
- JITCIEVLVACGOO-UHFFFAOYSA-N
- Canonical SMILES
- O=C2CN4NC(N(c1ccc(cc1)Cl)C4(=CN2c3ccc(cc3)Cl))=S
- Standard InChI
- InChI=1S/C17H12Cl2N4OS/c18-11-1-5-13(6-2-11)21-9-15-22(10-16(21)24)20-17(25)23(15)14-7-3-12(19)4-8-14/h1-9H,10H2,(H,20,25)
- Stored Murcko scaffold
- c1ccc(cc1)N2C=c3n(c[nH]n3C[CH]2)-c4ccccc4
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.
- 24781132#32583
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 70.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.276 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.545
- 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 · 24783206