Molecule card · MolClass #45003
24825810
24825810: 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
- 24825810Mitochondrial Fusion · compound_name
- MolClass ID
- 45003
- InChIKey
- GBCFGQRWTQEHRA-UHFFFAOYSA-N
- Canonical SMILES
- CC2=C(C(=O)N(c1ccccc1)N2(C))n3c(nnc3S)c4ccccc4Cl
- Standard InChI
- InChI=1S/C19H16ClN5OS/c1-12-16(18(26)25(23(12)2)13-8-4-3-5-9-13)24-17(21-22-19(24)27)14-10-6-7-11-15(14)20/h3-11H,1-2H3,(H,22,27)
- Stored Murcko scaffold
- n1nc(-c2ccccc2)n(c1)C3=CNN([CH]3)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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 397.883 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.506
- 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 · 24825810