Molecule card · MolClass #44412
24800184
24800184: 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
- 24800184Mitochondrial Fusion · compound_name
- MolClass ID
- 44412
- InChIKey
- NHURNSAJVRJTDH-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C1(CCN(CC1)Cc3cccn3(c2cccnc2))Cc4ccccc4
- Standard InChI
- InChI=1S/C25H29N3O2/c1-2-30-24(29)25(18-21-8-4-3-5-9-21)12-16-27(17-13-25)20-23-11-7-15-28(23)22-10-6-14-26-19-22/h3-11,14-15,19H,2,12-13,16-18,20H2,1H3
- Stored Murcko scaffold
- n1cccc(c1)-n2cccc2CN3CCC(Cc4ccccc4)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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 403.518 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.504
- 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 · 24800184