Molecule card · MolClass #18050
3122785
3122785: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 4240787Mitochondrial Fusion · compound_name
- MolClass ID
- 18050
- InChIKey
- KBSCTGNEANFMTI-UHFFFAOYSA-N
- Canonical SMILES
- Cc4oc(nc4(Cn3cccc3(C1=NC(CO1)c2ccccc2)))c5ccccc5
- Standard InChI
- InChI=1S/C24H21N3O2/c1-17-20(25-23(29-17)19-11-6-3-7-12-19)15-27-14-8-13-22(27)24-26-21(16-28-24)18-9-4-2-5-10-18/h2-14,21H,15-16H2,1H3
- Stored Murcko scaffold
- n1c(occ1Cn2cccc2C3=NC(c4ccccc4)CO3)-c5ccccc5
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.
- 14737811#44590
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 383.443 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.451
- 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.
Auto-fluorescence Prediction
Dataset #13 · 3122785
Mitochondrial Fusion
Dataset #19 · 4240787