Molecule card · MolClass #43411
4258743
4258743: 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
- 4258743Mitochondrial Fusion · compound_name
- MolClass ID
- 43411
- InChIKey
- RXGQDXKNNITIOO-UHFFFAOYSA-N
- Canonical SMILES
- CCC(=O)c3cc(c2nc1ccccc1n2(C))n(C)c3
- Standard InChI
- InChI=1S/C16H17N3O/c1-4-15(20)11-9-14(18(2)10-11)16-17-12-7-5-6-8-13(12)19(16)3/h5-10H,4H2,1-3H3
- Stored Murcko scaffold
- n1c2ccccc2[nH]c1-c3ccc[nH]3
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
- 2
- 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
- 39.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 267.326 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.736
- 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 · 4258743