Molecule card · MolClass #29985
26669390
26669390: 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
- 26669390Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29985
- InChIKey
- AQVVVZDVHWGSSH-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)Cn3c1ccc(cc1c2nc(C)sc23)Cl
- Standard InChI
- InChI=1S/C13H11ClN2O2S/c1-7-15-12-9-5-8(14)3-4-10(9)16(13(12)19-7)6-11(17)18-2/h3-5H,6H2,1-2H3
- Stored Murcko scaffold
- n1csc2[nH]c3ccccc3c12
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.
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
- 72.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.758 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.907
- 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 · 26669390