Molecule card · MolClass #39500
14727966
14727966: 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
- 14727966Mitochondrial Fusion · compound_name
- MolClass ID
- 39500
- InChIKey
- NQOOTQDJHBCAFO-UHFFFAOYSA-N
- Canonical SMILES
- CCC2=C(O)C=C(c1cccs1)N(C2(=O))c3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C17H14ClNO2S/c1-2-13-15(20)10-14(16-4-3-9-22-16)19(17(13)21)12-7-5-11(18)6-8-12/h3-10,20H,2H2,1H3
- Stored Murcko scaffold
- s1cccc1C2=CC=C[CH]N2c3ccccc3
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.
- 14727973#37903
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.818 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.796
- 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 · 14727966