Molecule card · MolClass #34775
26658270
26658270: 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
- 26658270Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34775
- InChIKey
- TYLSZLXVFNYRDQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C3C=C(COc1ccc(c(c1)Cl)Cl)N=C2N3(C=CS2)
- Standard InChI
- InChI=1S/C13H8Cl2N2O2S/c14-10-2-1-9(6-11(10)15)19-7-8-5-12(18)17-3-4-20-13(17)16-8/h1-6H,7H2
- Stored Murcko scaffold
- N1=C2SC=CN2[CH]C=C1COc3ccccc3
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
- 67.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.187 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.088
- 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 · 26658270