Molecule card · MolClass #29332
22413678
22413678: 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
- 22413678Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29332
- InChIKey
- BTWUABMNQJZFKS-UHFFFAOYSA-N
- Canonical SMILES
- Cn1nnnc1Sc2c(cccc2Cl)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C8H6ClN5O2S/c1-13-8(10-11-12-13)17-7-5(9)3-2-4-6(7)14(15)16/h2-4H,1H3
- Stored Murcko scaffold
- n1n[nH]c(n1)Sc2ccccc2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.685 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.929
- 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 · 22413678