Molecule card · MolClass #30286
85271840
85271840: 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
- 85271840Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30286
- InChIKey
- PIGCMQJSUGPKFX-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCC#CCSc1nnc(o1)c3cccc2ccccc23)c4cccs4
- Standard InChI
- InChI=1S/C21H15N3O2S2/c25-19(18-11-6-14-27-18)22-12-3-4-13-28-21-24-23-20(26-21)17-10-5-8-15-7-1-2-9-16(15)17/h1-2,5-11,14H,12-13H2,(H,22,25)
- Stored Murcko scaffold
- C(#CCN[CH]c1sccc1)CSc2nnc(o2)-c3cccc4ccccc43
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 121.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 405.496 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.252
- 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 · 85271840