Molecule card · MolClass #32670
17410671
17410671: 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
- 17410671Antifungal Pump Inhibitors · compound_name17410671Mitochondrial Fusion · compound_name
- MolClass ID
- 32670
- InChIKey
- IDMYZZXLGGLCOS-RVDMUPIBSA-N
- Canonical SMILES
- Cc2ccccc2(NN=C1CCCNC1(=O))
- Standard InChI
- InChI=1S/C12H15N3O/c1-9-5-2-3-6-10(9)14-15-11-7-4-8-13-12(11)16/h2-3,5-6,14H,4,7-8H2,1H3,(H,13,16)/b15-11+
- Stored Murcko scaffold
- N(Nc1ccccc1)=C2[CH]NCCC2
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
- 4
- 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
- 53.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 217.267 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.191
- 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 · 17410671
Mitochondrial Fusion
Dataset #19 · 17410671