Molecule card · MolClass #40344
17388422
17388422: 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
- 17388422Mitochondrial Fusion · compound_name
- MolClass ID
- 40344
- InChIKey
- OGLUDAOLSVJVEA-UHFFFAOYSA-N
- Canonical SMILES
- Cc4cc(C)n1c(nnc1SCC(=O)NC3=C(C)N(C)N(c2ccccc2)C3(=O))n4
- Standard InChI
- InChI=1S/C20H21N7O2S/c1-12-10-13(2)26-19(21-12)23-24-20(26)30-11-16(28)22-17-14(3)25(4)27(18(17)29)15-8-6-5-7-9-15/h5-10H,11H2,1-4H3,(H,22,28)
- Stored Murcko scaffold
- n1nc(SC[CH]NC2=CNN([CH]2)c3ccccc3)n4cccnc14
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
- 8
- 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
- 121.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 423.493 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.642
- 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 · 17388422