Molecule card · MolClass #26975
26660626
26660626: 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
- 26660626Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26975
- InChIKey
- PSWXULULFFXBAS-UHFFFAOYSA-N
- Canonical SMILES
- CC1(CO1)C(=O)C3=NNCC3(c2cccc(c2)Br)
- Standard InChI
- InChI=1S/C13H13BrN2O2/c1-13(7-18-13)12(17)11-10(6-15-16-11)8-3-2-4-9(14)5-8/h2-5,10,15H,6-7H2,1H3
- Stored Murcko scaffold
- N=1NCC(C1[CH]C2OC2)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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.159 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.544
- 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 · 26660626