Molecule card · MolClass #49030
24827544
24827544: 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
- 24827544Mitochondrial Fusion · compound_name
- MolClass ID
- 49030
- InChIKey
- NKETVSNWDVDZFI-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC1COc2ccccc2(O1))C(NC4CC3CCC4(C3))=S
- Standard InChI
- InChI=1S/C19H26N2O2S/c1-2-21(19(24)20-16-10-13-7-8-14(16)9-13)11-15-12-22-17-5-3-4-6-18(17)23-15/h3-6,13-16H,2,7-12H2,1H3,(H,20,24)
- Stored Murcko scaffold
- [N]([CH]NC1CC2CCC1C2)CC3Oc4ccccc4OC3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.489 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.036
- 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 · 24827544