Molecule card · MolClass #35198
17403439
17403439: 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
- 17403439Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35198
- InChIKey
- ABGNBUFUIFDYCP-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccnc(c1)N2C(=O)c3cccc4c(ccc(C2(=O))c34)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C18H11N3O4/c1-10-7-8-19-15(9-10)20-17(22)12-4-2-3-11-14(21(24)25)6-5-13(16(11)12)18(20)23/h2-9H,1H3
- Stored Murcko scaffold
- n1ccccc1N2[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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.298 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.771
- 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 · 17403439