Molecule card · MolClass #40851
17388246
17388246: 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
- 17388246Mitochondrial Fusion · compound_name
- MolClass ID
- 40851
- InChIKey
- DLTYYNVEUOHNQQ-UHFFFAOYSA-N
- Canonical SMILES
- Oc3ccc1ccccc1c3(CNn2cnnc2)
- Standard InChI
- InChI=1S/C13H12N4O/c18-13-6-5-10-3-1-2-4-11(10)12(13)7-16-17-8-14-15-9-17/h1-6,8-9,16,18H,7H2
- Stored Murcko scaffold
- n1ncn(c1)NCc2cccc3ccccc32
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.
- 47195780#29622
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 240.261 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.356
- 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 · 17388246