Molecule card · MolClass #35202
17401999
17401999: 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
- 17401999Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35202
- InChIKey
- ONAHMTVEBZDWKZ-UHFFFAOYSA-N
- Canonical SMILES
- CCOc2cc3NC(N(CCC(=O)NCc1ccc(cc1)OC)C(=O)c3(cc2(OCC)))=S
- Standard InChI
- InChI=1S/C23H27N3O5S/c1-4-30-19-12-17-18(13-20(19)31-5-2)25-23(32)26(22(17)28)11-10-21(27)24-14-15-6-8-16(29-3)9-7-15/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,24,27)(H,25,32)
- Stored Murcko scaffold
- c1ccc(cc1)CN[CH]CCN2[CH]Nc3ccccc3[CH]2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 121.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 457.545 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.878
- 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 · 17401999