Molecule card · MolClass #49927
22413246
22413246: 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
- 22413246Mitochondrial Fusion · compound_name
- MolClass ID
- 49927
- InChIKey
- LTDMFCIPBPBFGY-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)N3C(=O)C1(CCCCC1)N(c2ccccc2Cl)C3=S
- Standard InChI
- InChI=1S/C17H19ClN2O3S/c1-2-23-16(22)19-14(21)17(10-6-3-7-11-17)20(15(19)24)13-9-5-4-8-12(13)18/h4-5,8-9H,2-3,6-7,10-11H2,1H3
- Stored Murcko scaffold
- [N]1[CH]N(c2ccccc2)C3([CH]1)CCCCC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.864 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.253
- 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 · 22413246