Molecule card · MolClass #48060
22408048
22408048: 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
- 22408048Mitochondrial Fusion · compound_name
- MolClass ID
- 48060
- InChIKey
- XPQDMXWQHZVVRQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc4cc(C(=O)CN2C(=O)NC1(CCCCC1(C))C2(=O))c(C)n4(Cc3cccs3)
- Standard InChI
- InChI=1S/C22H27N3O3S/c1-14-7-4-5-9-22(14)20(27)25(21(28)23-22)13-19(26)18-11-15(2)24(16(18)3)12-17-8-6-10-29-17/h6,8,10-11,14H,4-5,7,9,12-13H2,1-3H3,(H,23,28)
- Stored Murcko scaffold
- s1cccc1Cn2ccc(c2)[CH]CN3[CH]NC4([CH]3)CCCCC4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 413.535 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.755
- 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 · 22408048