Molecule card · MolClass #34195
56318790
56318790: 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
- 56318790Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34195
- InChIKey
- GNESOCQLAHPJRI-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(OC)c(c1)c4csc(NC(=O)CN2C(=O)C3CCCCC3(C2(=O)))n4
- Standard InChI
- InChI=1S/C21H23N3O5S/c1-28-12-7-8-17(29-2)15(9-12)16-11-30-21(22-16)23-18(25)10-24-19(26)13-5-3-4-6-14(13)20(24)27/h7-9,11,13-14H,3-6,10H2,1-2H3,(H,22,23,25)
- Stored Murcko scaffold
- n1c(scc1-c2ccccc2)N[CH]CN3[CH]C4CCCCC4[CH]3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 126.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 429.491 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.96
- 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 · 56318790