Molecule card · MolClass #50082
22406655
22406655: 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
- 22406655Mitochondrial Fusion · compound_name
- MolClass ID
- 50082
- InChIKey
- TXEITLTZDCLSIR-UHFFFAOYSA-N
- Canonical SMILES
- CN1CCN(CC1)CC6=Nc2ccccc2C(=O)N6(Cc3nc(cs3)c4ccc5ccccc5(c4))
- Standard InChI
- InChI=1S/C28H27N5OS/c1-31-12-14-32(15-13-31)17-26-29-24-9-5-4-8-23(24)28(34)33(26)18-27-30-25(19-35-27)22-11-10-20-6-2-3-7-21(20)16-22/h2-11,16,19H,12-15,17-18H2,1H3
- Stored Murcko scaffold
- n1c(csc1CN2[CH]c3ccccc3N=C2CN4CCNCC4)-c5ccc6ccccc6c5
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 481.614 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.688
- 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 · 22406655