Molecule card · MolClass #33937
85201114
85201114: 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
- 85201114Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33937
- InChIKey
- YKXQRCVZUOOZID-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c4c(C#Cc2cncn2(C))c3cc5OCOc5(cc3s4)
- Standard InChI
- InChI=1S/C22H16N2O3S/c1-24-12-23-11-15(24)5-8-17-18-9-19-20(27-13-26-19)10-21(18)28-22(17)14-3-6-16(25-2)7-4-14/h3-4,6-7,9-12H,13H2,1-2H3
- Stored Murcko scaffold
- C(#Cc1c(sc2cc3OCOc3cc12)-c4ccccc4)c5cnc[nH]5
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 388.441 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.541
- 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 · 85201114