Molecule card · MolClass #27585
26664874
26664874: 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
- 26664874Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27585
- InChIKey
- JAALLZGVBSLANN-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc3c(c1)Nc2ccncc2S3
- Standard InChI
- InChI=1S/C11H8N2S/c1-2-4-10-8(3-1)13-9-5-6-12-7-11(9)14-10/h1-7,13H
- Stored Murcko scaffold
- n1ccc2Nc3ccccc3Sc2c1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 200.261 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.534
- 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 · 26664874