Molecule card · MolClass #30770
49817188
49817188: 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
- 49817188Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30770
- InChIKey
- CQJUZTSFAKPPDQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NN=C1CCCCC1)c2ccccc2n3cccc3
- Standard InChI
- InChI=1S/C17H19N3O/c21-17(19-18-14-8-2-1-3-9-14)15-10-4-5-11-16(15)20-12-6-7-13-20/h4-7,10-13H,1-3,8-9H2,(H,19,21)
- Stored Murcko scaffold
- N(N[CH]c1ccccc1-n2cccc2)=C3CCCCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.353 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.863
- 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 · 49817188