Molecule card · MolClass #46348
7974579
7974579: 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
- 7974579Mitochondrial Fusion · compound_name
- MolClass ID
- 46348
- InChIKey
- WCLDTQVHHGOWAP-UHFFFAOYSA-N
- Canonical SMILES
- CCc3cc1C(=O)C(=C(C)Oc1c(CN2CCOCC2)c3(O))c5nc4ccccc4n5(C)
- Standard InChI
- InChI=1S/C25H27N3O4/c1-4-16-13-17-23(30)21(25-26-19-7-5-6-8-20(19)27(25)3)15(2)32-24(17)18(22(16)29)14-28-9-11-31-12-10-28/h5-8,13,29H,4,9-12,14H2,1-3H3
- Stored Murcko scaffold
- n1c2ccccc2[nH]c1C3=COc4c(cccc4CN5CCOCC5)[CH]3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 433.501 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.02
- 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 · 7974579