Molecule card · MolClass #50445
17513149
17513149: 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
- 17513149Mitochondrial Fusion · compound_name
- MolClass ID
- 50445
- InChIKey
- NHUPHSLWTIFEJA-UHFFFAOYSA-N
- Canonical SMILES
- CCCCCC4=NC2=C(C(=O)c1ccccc1N2(C))C(=O)N4(C3CCCCCC3)
- Standard InChI
- InChI=1S/C24H31N3O2/c1-3-4-7-16-20-25-23-21(22(28)18-14-10-11-15-19(18)26(23)2)24(29)27(20)17-12-8-5-6-9-13-17/h10-11,14-15,17H,3-9,12-13,16H2,1-2H3
- Stored Murcko scaffold
- N1=CN([CH]C=2[CH]c3ccccc3NC12)C4CCCCCC4
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 393.523 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.593
- 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 · 17513149