Molecule card · MolClass #32880
26668760
26668760: 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
- 26668760Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32880
- InChIKey
- LVYXFWDXTYRYGJ-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c3c(NC(=O)c1nn(CC)cc1Br)c(C#N)cn3(c2ccccc2)
- Standard InChI
- InChI=1S/C20H18BrN5O3/c1-3-25-12-15(21)17(24-25)19(27)23-16-13(10-22)11-26(14-8-6-5-7-9-14)18(16)20(28)29-4-2/h5-9,11-12H,3-4H2,1-2H3,(H,23,27)
- Stored Murcko scaffold
- n1[nH]ccc1[CH]Nc2ccn(c2)-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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 456.293 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.096
- 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 · 26668760