Molecule card · MolClass #42155
24788632
24788632: 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
- 24788632Mitochondrial Fusion · compound_name
- MolClass ID
- 42155
- InChIKey
- YDVYIIPPSVSXQH-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CC1NCCNC1(=O))Nc2ccccc2
- Standard InChI
- InChI=1S/C12H15N3O2/c16-11(15-9-4-2-1-3-5-9)8-10-12(17)14-7-6-13-10/h1-5,10,13H,6-8H2,(H,14,17)(H,15,16)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]CC2[CH]NCCN2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 233.267 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.643
- 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 · 24788632