Molecule card · MolClass #31664
26732214
26732214: 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
- 26732214Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31664
- InChIKey
- WYRUCDCEDBQBNX-XQHQYKGYSA-N
- Canonical SMILES
- COc1ccc(cc1C3C4C=CCC(C)C4(C(=O)N3(Cc2ccccc2)))c5ccoc5
- Standard InChI
- InChI=1S/C27H27NO3/c1-18-7-6-10-22-25(18)27(29)28(16-19-8-4-3-5-9-19)26(22)23-15-20(11-12-24(23)30-2)21-13-14-31-17-21/h3-6,8-15,17-18,22,25-26H,7,16H2,1-2H3/t18-,22+,25+,26-/m1/s1
- Stored Murcko scaffold
- o1ccc(c1)-c2cccc(c2)C3N([CH]C4CCC=CC43)Cc5ccccc5
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 413.509 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.189
- 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 · 26732214