Molecule card · MolClass #51581
14735868
14735868: 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
- 14735868Mitochondrial Fusion · compound_name
- MolClass ID
- 51581
- InChIKey
- LQVGHXCIUTYEEZ-UHFFFAOYSA-N
- Canonical SMILES
- CCCNC(=O)c2ccccc2(NC(=O)CSCc1ccc(cc1)OC)
- Standard InChI
- InChI=1S/C20H24N2O3S/c1-3-12-21-20(24)17-6-4-5-7-18(17)22-19(23)14-26-13-15-8-10-16(25-2)11-9-15/h4-11H,3,12-14H2,1-2H3,(H,21,24)(H,22,23)
- Stored Murcko scaffold
- S(C[CH]Nc1ccccc1)Cc2ccccc2
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.
- BTB 03767#80823
- BTB 04176#80825
- Fc1ccc(NC(=O)CSCc2c(F)cccc2Cl)cc1Cl#154220
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 372.483 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.759
- 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 · 14735868