Molecule card · MolClass #35426
4246767
4246767: 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
- 4246767Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35426
- InChIKey
- RWCLZXWMZVFDKG-UHFFFAOYSA-N
- Canonical SMILES
- COCCCN1C(=O)c2cc(ccc2(NC1=S))N3CCOCC3
- Standard InChI
- InChI=1S/C16H21N3O3S/c1-21-8-2-5-19-15(20)13-11-12(18-6-9-22-10-7-18)3-4-14(13)17-16(19)23/h3-4,11H,2,5-10H2,1H3,(H,17,23)
- Stored Murcko scaffold
- [N]1[CH]Nc2ccc(cc2[CH]1)N3CCOCC3
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.423 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.612
- 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 · 4246767