Molecule card · MolClass #33881
26725929
26725929: 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
- 26725929Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33881
- InChIKey
- IUDQGBJMAKMHPJ-VCHYOVAHSA-N
- Canonical SMILES
- Cc3ccc(C)c(C=NNC2=Nc1ccccc1C(=O)N2(O))c3
- Standard InChI
- InChI=1S/C17H16N4O2/c1-11-7-8-12(2)13(9-11)10-18-20-17-19-15-6-4-3-5-14(15)16(22)21(17)23/h3-10,23H,1-2H3,(H,19,20)/b18-10+
- Stored Murcko scaffold
- N(=Cc1ccccc1)Nc2ncc3ccccc3n2
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.
- 14742403#45746
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.335 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.696
- 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 · 26725929