Molecule card · MolClass #43036
24779534
24779534: 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
- 24779534Mitochondrial Fusion · compound_name
- MolClass ID
- 43036
- InChIKey
- XARRBHISDJGPLE-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)n3c(O)nc2c(nc(nc23)C4CCCCC4)C(N)=O
- Standard InChI
- InChI=1S/C19H21N5O3/c1-27-13-9-7-12(8-10-13)24-18-15(22-19(24)26)14(16(20)25)21-17(23-18)11-5-3-2-4-6-11/h7-11H,2-6H2,1H3,(H2,20,25)(H,22,26)
- Stored Murcko scaffold
- n1cc2ncn(c2nc1C3CCCCC3)-c4ccccc4
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.
- 7969659#41734
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 367.402 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.827
- 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 · 24779534