Molecule card · MolClass #27885
17408351
17408351: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 17408351Antifungal Pump Inhibitors · compound_name17408351Mitochondrial Fusion · compound_name
- MolClass ID
- 27885
- InChIKey
- NLKMRAJQDCTBBP-UHFFFAOYSA-N
- Canonical SMILES
- Cc2ccccc2(NC1=NN=C(C)C(=O)N1(N))
- Standard InChI
- InChI=1S/C11H13N5O/c1-7-5-3-4-6-9(7)13-11-15-14-8(2)10(17)16(11)12/h3-6H,12H2,1-2H3,(H,13,15)
- Stored Murcko scaffold
- n1nc(ncc1)Nc2ccccc2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 231.254 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.553
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 17408351
Mitochondrial Fusion
Dataset #19 · 17408351