Molecule card · MolClass #30448
24784089
24784089: 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
- 24784089Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30448
- InChIKey
- OCTKITMFDWMOJU-UHFFFAOYSA-N
- Canonical SMILES
- Oc2nc(Cc1ccccn1)nc3c2c(cs3)c4ccccc4Cl
- Standard InChI
- InChI=1S/C18H12ClN3OS/c19-14-7-2-1-6-12(14)13-10-24-18-16(13)17(23)21-15(22-18)9-11-5-3-4-8-20-11/h1-8,10H,9H2,(H,21,22,23)
- Stored Murcko scaffold
- n1ccccc1Cc2ncc3c(n2)scc3-c4ccccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 353.827 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.076
- 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 · 24784089