Molecule card · MolClass #49085
24825540
24825540: 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
- 24825540Mitochondrial Fusion · compound_name
- MolClass ID
- 49085
- InChIKey
- MGVCRIARJDLWPT-JZJYNLBNSA-N
- Canonical SMILES
- CCCC1CCC(CC1)=NNC(NCCc2ccccc2)=S
- Standard InChI
- InChI=1S/C18H27N3S/c1-2-6-15-9-11-17(12-10-15)20-21-18(22)19-14-13-16-7-4-3-5-8-16/h3-5,7-8,15H,2,6,9-14H2,1H3,(H2,19,21,22)/b20-17-
- Stored Murcko scaffold
- N(N[CH]NCCc1ccccc1)=C2CCCCC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 317.494 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.514
- 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 · 24825540