Molecule card · MolClass #39027
4243135
4243135: 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
- 4243135Mitochondrial Fusion · compound_name
- MolClass ID
- 39027
- InChIKey
- UIZQZJSQGGMPJK-UHFFFAOYSA-N
- Canonical SMILES
- CC4=CC(=O)N5N=C(N1CCCC(C1)C(=O)N3CCc2ccccc23)SC5(=N4)
- Standard InChI
- InChI=1S/C20H21N5O2S/c1-13-11-17(26)25-19(21-13)28-20(22-25)23-9-4-6-15(12-23)18(27)24-10-8-14-5-2-3-7-16(14)24/h2-3,5,7,11,15H,4,6,8-10,12H2,1H3
- Stored Murcko scaffold
- N=1C=C[CH]N2N=C(SC12)N3CCCC([CH]N4c5ccccc5CC4)C3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.48 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.195
- 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 · 4243135