Molecule card · MolClass #49789
24783064
24783064: 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
- 24783064Mitochondrial Fusion · compound_name
- MolClass ID
- 49789
- InChIKey
- ULDWTJZDCNMQOG-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C2N(N=C(C(C)=O)N(C)N2(C(C)=O))c3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C20H21ClN4O3/c1-13(26)19-22-24(17-9-7-16(21)8-10-17)20(25(14(2)27)23(19)3)15-5-11-18(28-4)12-6-15/h5-12,20H,1-4H3
- Stored Murcko scaffold
- N1=CN[N]C(c2ccccc2)N1c3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 400.859 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.672
- 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 · 24783064