Molecule card · MolClass #45183
24801593
24801593: 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
- 24801593Mitochondrial Fusion · compound_name
- MolClass ID
- 45183
- InChIKey
- ALGGPDBMSJBQIC-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCc3c(C1)c(C#N)c(NC(=O)C2CC(=CCC2(C(=O)O))Cl)s3
- Standard InChI
- InChI=1S/C18H19ClN2O3S/c1-9-2-5-15-12(6-9)14(8-20)17(25-15)21-16(22)13-7-10(19)3-4-11(13)18(23)24/h3,9,11,13H,2,4-7H2,1H3,(H,21,22)(H,23,24)
- Stored Murcko scaffold
- s1c(cc2c1CCCC2)N[CH]C3CC=CCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 378.875 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.522
- 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 · 24801593