Molecule card · MolClass #34528
26671199
26671199: 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
- 26671199Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34528
- InChIKey
- AAMQSXQCUWRKJL-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nn(C)cc1N2C(=O)c4cccc3c(N)ccc(C2(=O))c34
- Standard InChI
- InChI=1S/C17H14N4O2/c1-9-14(8-20(2)19-9)21-16(22)11-5-3-4-10-13(18)7-6-12(15(10)11)17(21)23/h3-8H,18H2,1-2H3
- Stored Murcko scaffold
- n1cc(c[nH]1)N2[CH]c3cccc4cccc([CH]2)c43
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.319 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.23
- 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 · 26671199