Molecule card · MolClass #26665
4264440
4264440: 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
- 4264440Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26665
- InChIKey
- ONGLXXXTXLBVQX-UHFFFAOYSA-N
- Canonical SMILES
- Cc2ccc(C)n2(NC1=NC(=O)CS1)
- Standard InChI
- InChI=1S/C9H11N3OS/c1-6-3-4-7(2)12(6)11-9-10-8(13)5-14-9/h3-4H,5H2,1-2H3,(H,10,11,13)
- Stored Murcko scaffold
- N=1[CH]CSC1Nn2cccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 209.27 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.929
- 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 · 4264440