Molecule card · MolClass #28249
26663243
26663243: 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
- 26663243Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28249
- InChIKey
- HWUDCJQHSCEQFZ-UHFFFAOYSA-N
- Canonical SMILES
- CC4(C)(C2(C)(CCC4(C(=O)O)(c1nc3cc(ccc3(nc12))[N+](=O)[O-])))
- Standard InChI
- InChI=1S/C17H17N3O4/c1-15(2)16(3)6-7-17(15,14(21)22)13-12(16)18-10-5-4-9(20(23)24)8-11(10)19-13/h4-5,8H,6-7H2,1-3H3,(H,21,22)
- Stored Murcko scaffold
- n1c2ccccc2nc3c1C4CCC3C4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.335 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.432
- 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 · 26663243