Molecule card · MolClass #37569
16952702
16952702: 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
- 16952702Mitochondrial Fusion · compound_name
- MolClass ID
- 37569
- InChIKey
- QTJLJMNEZPZJLU-UHFFFAOYSA-N
- Canonical SMILES
- CCCN(CC1CC1)c2nc(N)c3c(N)nc(cc3(c2(C#N)))OC
- Standard InChI
- InChI=1S/C17H22N6O/c1-3-6-23(9-10-4-5-10)17-12(8-18)11-7-13(24-2)21-15(19)14(11)16(20)22-17/h7,10H,3-6,9H2,1-2H3,(H2,19,21)(H2,20,22)
- Stored Murcko scaffold
- n1ccc2cc(ncc2c1)NCC3CC3
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.
No other molecules currently have this stored scaffold.
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.397 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.428
- 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 · 16952702