Molecule card · MolClass #34101
24821220
24821220: 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
- 24821220Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34101
- InChIKey
- TVRAOCOTRWEDTP-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1c(ccs1)Oc2c(cccc2Cl)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C12H8ClNO5S/c1-18-12(15)11-9(5-6-20-11)19-10-7(13)3-2-4-8(10)14(16)17/h2-6H,1H3
- Stored Murcko scaffold
- O(c1cscc1)c2ccccc2
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.
- 24818348#30883
- 24817581#47387
- ON=Cc1sccc1Oc1ccccc1#154618
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.715 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.34
- 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 · 24821220