Molecule card · MolClass #48111
24800314
24800314: 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
- 24800314Mitochondrial Fusion · compound_name
- MolClass ID
- 48111
- InChIKey
- NVJYNYLCBDYPBG-UHFFFAOYSA-N
- Canonical SMILES
- COC(c1ccccc1)c5nnc(CCC(=O)NC4C2CC3CC(C2)CC4(C3))o5
- Standard InChI
- InChI=1S/C23H29N3O3/c1-28-22(16-5-3-2-4-6-16)23-26-25-20(29-23)8-7-19(27)24-21-17-10-14-9-15(12-17)13-18(21)11-14/h2-6,14-15,17-18,21-22H,7-13H2,1H3,(H,24,27)
- Stored Murcko scaffold
- n1nc(oc1Cc2ccccc2)CC[CH]NC3C4CC5CC(C4)CC3C5
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.496 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.386
- 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 · 24800314