Molecule card · MolClass #40616
17509806
17509806: 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
- 17509806Mitochondrial Fusion · compound_name
- MolClass ID
- 40616
- InChIKey
- XXOHMBZCXRWZCG-UHFFFAOYSA-N
- Canonical SMILES
- Cc1c(C)sc5c1C(=O)N(c2ccc(cc2)Cl)C(=O)N5(CC3=CC(=O)N4C=CC=CC4(=N3))
- Standard InChI
- InChI=1S/C23H17ClN4O3S/c1-13-14(2)32-22-20(13)21(30)28(17-8-6-15(24)7-9-17)23(31)27(22)12-16-11-19(29)26-10-4-3-5-18(26)25-16/h3-11H,12H2,1-2H3
- Stored Murcko scaffold
- N1=C2C=CC=CN2[CH]C=C1CN3[CH]N([CH]c4ccsc43)c5ccccc5
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.
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
- 101.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 464.926 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.242
- 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 · 17509806