Molecule card · MolClass #32965
24799098
24799098: 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
- 24799098Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32965
- InChIKey
- DHTUIGMZWXXWBA-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)c4noc(CN3CCc2c(ccs2)C3)n4
- Standard InChI
- InChI=1S/C16H15N3OS/c1-2-4-12(5-3-1)16-17-15(20-18-16)11-19-8-6-14-13(10-19)7-9-21-14/h1-5,7,9H,6,8,10-11H2
- Stored Murcko scaffold
- n1oc(nc1-c2ccccc2)CN3Cc4ccsc4CC3
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
- 2
- 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
- 70.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 297.376 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.681
- 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 · 24799098