Molecule card · MolClass #45255
17513632
17513632: 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
- 17513632Mitochondrial Fusion · compound_name
- MolClass ID
- 45255
- InChIKey
- YDDXVVWBVJHQBB-UHFFFAOYSA-N
- Canonical SMILES
- CN4C(=O)N=C3C(=Cc1c(cccc1Cl)N3(Cc2ccccc2))C4(=O)
- Standard InChI
- InChI=1S/C19H14ClN3O2/c1-22-18(24)14-10-13-15(20)8-5-9-16(13)23(17(14)21-19(22)25)11-12-6-3-2-4-7-12/h2-10H,11H2,1H3
- Stored Murcko scaffold
- n1cnc2c(c1)=Cc3ccccc3N2Cc4ccccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.787 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.78
- 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 · 17513632