Molecule card · MolClass #29323
26727862
26727862: 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
- 26727862Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29323
- InChIKey
- UVPMUSJHFUISPH-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c2c(C)c(c1ccon1)c(SC)s2
- Standard InChI
- InChI=1S/C11H11NO3S2/c1-6-8(7-4-5-15-12-7)11(16-3)17-9(6)10(13)14-2/h4-5H,1-3H3
- Stored Murcko scaffold
- n1occc1-c2cscc2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 269.343 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.066
- 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 · 26727862