Molecule card · MolClass #45464
24788940
24788940: 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
- 24788940Mitochondrial Fusion · compound_name
- MolClass ID
- 45464
- InChIKey
- XPQMBSVWFRCQFT-UHFFFAOYSA-N
- Canonical SMILES
- CCn1ncc(c1(C))C=2CC(ON=2)C(=O)Nc3cccc(O)c3
- Standard InChI
- InChI=1S/C16H18N4O3/c1-3-20-10(2)13(9-17-20)14-8-15(23-19-14)16(22)18-11-5-4-6-12(21)7-11/h4-7,9,15,21H,3,8H2,1-2H3,(H,18,22)
- Stored Murcko scaffold
- N=1OC([CH]Nc2ccccc2)CC1c3cn[nH]c3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.34 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.944
- 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 · 24788940