Molecule card · MolClass #34125
85201173
85201173: 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
- 85201173Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34125
- InChIKey
- GSFVSUDIBTYRBH-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)c4c(c2ccc(cc2)OCCN(C)C)c3cc(ccc3s4)OC
- Standard InChI
- InChI=1S/C26H27NO3S/c1-27(2)14-15-30-20-10-8-18(9-11-20)25-23-17-22(29-4)12-13-24(23)31-26(25)19-6-5-7-21(16-19)28-3/h5-13,16-17H,14-15H2,1-4H3
- Stored Murcko scaffold
- s1c2ccccc2c(-c3ccccc3)c1-c4ccccc4
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.
- 87345611#34110
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 433.565 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.818
- 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 · 85201173