Molecule card · MolClass #46516
3711898
3711898: 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
- 3711898Mitochondrial Fusion · compound_name
- MolClass ID
- 46516
- InChIKey
- YRQLVMQRQVGBPD-UHFFFAOYSA-N
- Canonical SMILES
- C1CCN=C(CC1)NCc2ccncc2
- Standard InChI
- InChI=1S/C12H17N3/c1-2-4-12(14-7-3-1)15-10-11-5-8-13-9-6-11/h5-6,8-9H,1-4,7,10H2,(H,14,15)
- Stored Murcko scaffold
- n1ccc(cc1)CNC2=NCCCCC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 37.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 203.284 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.332
- 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 · 3711898