Molecule card · MolClass #32920
16953495
16953495: 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
- 16953495Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32920
- InChIKey
- QQSVIXZIBFAJFQ-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)Nc4nnc(SCc3cc(cc2COCOc23)[N+](=O)[O-])s4
- Standard InChI
- InChI=1S/C18H16N4O5S2/c1-25-15-4-2-3-13(7-15)19-17-20-21-18(29-17)28-9-12-6-14(22(23)24)5-11-8-26-10-27-16(11)12/h2-7H,8-10H2,1H3,(H,19,20)
- Stored Murcko scaffold
- n1nc(sc1SCc2cccc3c2OCOC3)Nc4ccccc4
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 162.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 432.476 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.062
- 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 · 16953495