Molecule card · MolClass #29494
7977994
7977994: 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
- 7977994Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29494
- InChIKey
- LSFSUDIJYQUGTQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(O)nc(n1)SCC3COC2(CCCCC2)O3
- Standard InChI
- InChI=1S/C14H20N2O3S/c1-10-7-12(17)16-13(15-10)20-9-11-8-18-14(19-11)5-3-2-4-6-14/h7,11H,2-6,8-9H2,1H3,(H,15,16,17)
- Stored Murcko scaffold
- n1cccnc1SCC2OC3(OC2)CCCCC3
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
- 5
- 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
- 89.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 296.387 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.538
- 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 · 7977994