Molecule card · MolClass #51400
14744640
14744640: 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
- 14744640Mitochondrial Fusion · compound_name
- MolClass ID
- 51400
- InChIKey
- TXTHBEINNXUFCD-UHFFFAOYSA-N
- Canonical SMILES
- CCc4nnc(NC(=O)C1Cc3ccccc3(CN1S(=O)(=O)c2ccc(C)cc2))s4
- Standard InChI
- InChI=1S/C21H22N4O3S2/c1-3-19-23-24-21(29-19)22-20(26)18-12-15-6-4-5-7-16(15)13-25(18)30(27,28)17-10-8-14(2)9-11-17/h4-11,18H,3,12-13H2,1-2H3,(H,22,24,26)
- Stored Murcko scaffold
- n1nc(sc1)N[CH]C2N(Sc3ccccc3)Cc4ccccc4C2
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
- 7
- 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
- 128.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 442.557 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.707
- 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 · 14744640