Molecule card · MolClass #27377
26663498
26663498: 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
- 26663498Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27377
- InChIKey
- PYWQZNPFVSSDSM-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CC4=C(CO1)C(NC(c2ccccc2)N4(CC3CCCO3))=S)
- Standard InChI
- InChI=1S/C20H26N2O2S/c1-20(2)11-17-16(13-24-20)19(25)21-18(14-7-4-3-5-8-14)22(17)12-15-9-6-10-23-15/h3-5,7-8,15,18H,6,9-13H2,1-2H3,(H,21,25)
- Stored Murcko scaffold
- O1CC=2[CH]NC(c3ccccc3)N(C2CC1)CC4OCCC4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.499 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.402
- 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 · 26663498