Molecule card · MolClass #42007
4243499
4243499: 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
- 4243499Mitochondrial Fusion · compound_name
- MolClass ID
- 42007
- InChIKey
- TYQSXJXXNFTHMV-UHFFFAOYSA-N
- Canonical SMILES
- CC4=C(NS(=O)(=O)c1ccc2c(c1)C(=O)N(C)C(=O)N2(C))C(=O)N(c3ccccc3)N4(C)
- Standard InChI
- InChI=1S/C21H21N5O5S/c1-13-18(20(28)26(25(13)4)14-8-6-5-7-9-14)22-32(30,31)15-10-11-17-16(12-15)19(27)24(3)21(29)23(17)2/h5-12,22H,1-4H3
- Stored Murcko scaffold
- n1cnc2ccc(SNC3=CNN([CH]3)c4ccccc4)cc2c1
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
- 10
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 455.489 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.511
- 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 · 4243499