Molecule card · MolClass #40377
4264131
4264131: 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
- 4264131Mitochondrial Fusion · compound_name
- MolClass ID
- 40377
- InChIKey
- HWACEYURBBJMBL-UHFFFAOYSA-N
- Canonical SMILES
- CCCOc1ccc(cc1)N2C(=O)CC(C2(=O))N3CCC(CC3)c4nncn4(CC)
- Standard InChI
- InChI=1S/C22H29N5O3/c1-3-13-30-18-7-5-17(6-8-18)27-20(28)14-19(22(27)29)26-11-9-16(10-12-26)21-24-23-15-25(21)4-2/h5-8,15-16,19H,3-4,9-14H2,1-2H3
- Stored Murcko scaffold
- n1nc([nH]c1)C2CCN(CC2)C3[CH]N([CH]C3)c4ccccc4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 411.498 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.24
- 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 · 4264131