Molecule card · MolClass #30343
26727389
26727389: 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
- 26727389Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30343
- InChIKey
- VUQJKMSFHNJYKZ-NRUGXNMXSA-N
- Canonical SMILES
- OCC(O)C(O)C(O)C(O)C2N(N=C(c1ccccc1)S2)c3ccccc3
- Standard InChI
- InChI=1S/C19H22N2O5S/c22-11-14(23)15(24)16(25)17(26)19-21(13-9-5-2-6-10-13)20-18(27-19)12-7-3-1-4-8-12/h1-10,14-17,19,22-26H,11H2/t14-,15-,16+,17+,19-/m0/s1
- Stored Murcko scaffold
- N1=C(SCN1c2ccccc2)c3ccccc3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 5
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 142.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 390.455 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.679
- 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 · 26727389