Molecule card · MolClass #44195
3714221
3714221: 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
- 3714221Mitochondrial Fusion · compound_name
- MolClass ID
- 44195
- InChIKey
- XLCCEMHGZCXMFF-RVDMUPIBSA-N
- Canonical SMILES
- CC1CCN(CC1)C(=O)C(CCSC)NS(=O)(=O)C=Cc2ccccc2
- Standard InChI
- InChI=1S/C19H28N2O3S2/c1-16-8-12-21(13-9-16)19(22)18(10-14-25-2)20-26(23,24)15-11-17-6-4-3-5-7-17/h3-7,11,15-16,18,20H,8-10,12-14H2,1-2H3/b15-11+
- Stored Murcko scaffold
- S(C=Cc1ccccc1)NC[CH]N2CCCCC2
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 396.57 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.656
- 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 · 3714221