Molecule card · MolClass #46780
17432797
17432797: 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
- 17432797Mitochondrial Fusion · compound_name
- MolClass ID
- 46780
- InChIKey
- PKOABAXEQUHQBE-UHFFFAOYSA-N
- Canonical SMILES
- Cc3ccccc3(NC(=O)C2=C(C)N=C(C(C(N)=O)C12(CCCCC1))S)
- Standard InChI
- InChI=1S/C20H25N3O2S/c1-12-8-4-5-9-14(12)23-18(25)15-13(2)22-19(26)16(17(21)24)20(15)10-6-3-7-11-20/h4-5,8-9,16H,3,6-7,10-11H2,1-2H3,(H2,21,24)(H,22,26)(H,23,25)
- Stored Murcko scaffold
- N=1C=C([CH]Nc2ccccc2)C3(CC1)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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 123.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 371.498 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.423
- 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 · 17432797