Molecule card · MolClass #45070
24813917
24813917: 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
- 24813917Mitochondrial Fusion · compound_name
- MolClass ID
- 45070
- InChIKey
- NQMNTDNUBVEXTO-UHFFFAOYSA-N
- Canonical SMILES
- O=C3c4ccccc4(NC(c1ccccn1)N3(NS(=O)(=O)c2ccccc2))
- Standard InChI
- InChI=1S/C19H16N4O3S/c24-19-15-10-4-5-11-16(15)21-18(17-12-6-7-13-20-17)23(19)22-27(25,26)14-8-2-1-3-9-14/h1-13,18,21-22H
- Stored Murcko scaffold
- n1ccccc1C2Nc3ccccc3[CH]N2NSc4ccccc4
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.
- 24813920#46706
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.422 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.396
- 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 · 24813917