Molecule card · MolClass #25528
26730588
26730588: 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
- 26730588Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25528
- InChIKey
- ATULCZIXXPHDDU-UHFFFAOYSA-N
- Canonical SMILES
- O=C2C=CN=C1N2(COCS1)
- Standard InChI
- InChI=1S/C6H6N2O2S/c9-5-1-2-7-6-8(5)3-10-4-11-6/h1-2H,3-4H2
- Stored Murcko scaffold
- N=1C=C[CH]N2C1SCOC2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 170.19 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.762
- 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 · 26730588