Molecule card · MolClass #30010
24825072
24825072: 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
- 24825072Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30010
- InChIKey
- ZQICQJPYDAPXJJ-UHFFFAOYSA-N
- Canonical SMILES
- N=C2c3ccccc3(NC(N2(c1ccc(cc1)Cl))=S)
- Standard InChI
- InChI=1S/C14H10ClN3S/c15-9-5-7-10(8-6-9)18-13(16)11-3-1-2-4-12(11)17-14(18)19/h1-8,16H,(H,17,19)
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]Nc3ccccc3[CH]2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.769 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.912
- 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 · 24825072