Molecule card · MolClass #47547
24815123
24815123: 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
- 24815123Mitochondrial Fusion · compound_name
- MolClass ID
- 47547
- InChIKey
- UNCPQGJJDZWQEE-UHFFFAOYSA-N
- Canonical SMILES
- CN1C(=O)C=C(NC1(=O))N2CCN(CC2)C(=O)c3ccco3
- Standard InChI
- InChI=1S/C14H16N4O4/c1-16-12(19)9-11(15-14(16)21)17-4-6-18(7-5-17)13(20)10-3-2-8-22-10/h2-3,8-9H,4-7H2,1H3,(H,15,21)
- Stored Murcko scaffold
- [N]1[CH]C=C(N[CH]1)N2CCN([CH]c3occc3)CC2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.302 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.063
- 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 · 24815123