Molecule card · MolClass #32681
51090060
51090060: 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
- 51090060Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32681
- InChIKey
- BMRBXMZAMXITQH-UHFFFAOYSA-N
- Canonical SMILES
- CC2=CN1C(=O)C(=CN=C1S2)C(=O)NCc3ccc4OCOc4(c3)
- Standard InChI
- InChI=1S/C16H13N3O4S/c1-9-7-19-15(21)11(6-18-16(19)24-9)14(20)17-5-10-2-3-12-13(4-10)23-8-22-12/h2-4,6-7H,5,8H2,1H3,(H,17,20)
- Stored Murcko scaffold
- N=1C=C([CH]NCc2ccc3OCOc3c2)[CH]N4C=CSC14
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 343.359 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.697
- 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 · 51090060