Molecule card · MolClass #44634
14744082
14744082: 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
- 14744082Mitochondrial Fusion · compound_name
- MolClass ID
- 44634
- InChIKey
- FEHHOZRIJTXNAG-UHFFFAOYSA-N
- Canonical SMILES
- CC4=C(NC(=O)C(C)Sc1ccc2ccccc2(n1))C(=O)N(c3ccccc3)N4(C)
- Standard InChI
- InChI=1S/C23H22N4O2S/c1-15-21(23(29)27(26(15)3)18-10-5-4-6-11-18)25-22(28)16(2)30-20-14-13-17-9-7-8-12-19(17)24-20/h4-14,16H,1-3H3,(H,25,28)
- Stored Murcko scaffold
- n1c(SC[CH]NC2=CNN([CH]2)c3ccccc3)ccc4ccccc14
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 418.513 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.775
- 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 · 14744082