Molecule card · MolClass #26635
85271833
85271833: 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
- 85271833Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26635
- InChIKey
- OBTZYCWWWBJYKF-UHFFFAOYSA-N
- Canonical SMILES
- Cc4cc3c(c2C=NN(c1ccccc1)C(=O)c2n3(C))s4
- Standard InChI
- InChI=1S/C16H13N3OS/c1-10-8-13-15(21-10)12-9-17-19(11-6-4-3-5-7-11)16(20)14(12)18(13)2/h3-9H,1-2H3
- Stored Murcko scaffold
- N1=Cc2c3sccc3[nH]c2[CH]N1c4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.361 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.368
- 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 · 85271833