Molecule card · MolClass #35165
17413105
17413105: 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
- 17413105Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35165
- InChIKey
- RRGNMTNOCAZBLU-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)OCCSc3nnc(CCNC(=O)c2ccc(cc2)OC)n3(C)
- Standard InChI
- InChI=1S/C22H26N4O4S/c1-26-20(12-13-23-21(27)16-4-6-17(28-2)7-5-16)24-25-22(26)31-15-14-30-19-10-8-18(29-3)9-11-19/h4-11H,12-15H2,1-3H3,(H,23,27)
- Stored Murcko scaffold
- n1nc([nH]c1SCCOc2ccccc2)CCN[CH]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
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 442.533 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.88
- 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 · 17413105