Molecule card · MolClass #41281
4254573
4254573: 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
- 4254573Mitochondrial Fusion · compound_name
- MolClass ID
- 41281
- InChIKey
- YUIGTQCJOPRMPR-UHFFFAOYSA-N
- Canonical SMILES
- CCC(=O)c2cccc1N=C3CC(C)(C)CC(=O)C3(=CNc12)
- Standard InChI
- InChI=1S/C18H20N2O2/c1-4-15(21)11-6-5-7-13-17(11)19-10-12-14(20-13)8-18(2,3)9-16(12)22/h5-7,10,19H,4,8-9H2,1-3H3
- Stored Murcko scaffold
- N=1c2ccccc2NC=C3[CH]CCCC13
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 296.364 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.046
- 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 · 4254573