Molecule card · MolClass #38745
24797709
24797709: 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
- 24797709Mitochondrial Fusion · compound_name
- MolClass ID
- 38745
- InChIKey
- NBCVNIUPYTUBQC-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccc(CN1CCN(CC1(CCO))C2CCSCC2)c(C)c3(C)
- Standard InChI
- InChI=1S/C21H34N2O2S/c1-16-17(2)21(25-3)5-4-18(16)14-22-9-10-23(15-20(22)6-11-24)19-7-12-26-13-8-19/h4-5,19-20,24H,6-15H2,1-3H3
- Stored Murcko scaffold
- S1CCC(N2CCN(Cc3ccccc3)CC2)CC1
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.
- 24786433#40654
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 61.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 378.574 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.194
- 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 · 24797709