Molecule card · MolClass #38458
4241315
4241315: 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
- 4241315Mitochondrial Fusion · compound_name
- MolClass ID
- 38458
- InChIKey
- IWXRJTMPGXVVSQ-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)N1CCC(CC1)NC(=O)Cn3ncc2ccccc23
- Standard InChI
- InChI=1S/C17H22N4O3/c1-2-24-17(23)20-9-7-14(8-10-20)19-16(22)12-21-15-6-4-3-5-13(15)11-18-21/h3-6,11,14H,2,7-10,12H2,1H3,(H,19,22)
- Stored Murcko scaffold
- n1cc2ccccc2n1C[CH]NC3CC[N]CC3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.382 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.904
- 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 · 4241315