Molecule card · MolClass #48477
842546
842546: 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
- 842546Mitochondrial Fusion · compound_name
- MolClass ID
- 48477
- InChIKey
- IBQUNDMMHJFCRV-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccn3c(c1)nc(C)c3(NC2CCCCC2)
- Standard InChI
- InChI=1S/C15H21N3/c1-11-8-9-18-14(10-11)16-12(2)15(18)17-13-6-4-3-5-7-13/h8-10,13,17H,3-7H2,1-2H3
- Stored Murcko scaffold
- n1cc(NC2CCCCC2)n3ccccc13
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 243.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.526
- 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 · 842546