Molecule card · MolClass #30700
17412072
17412072: 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
- 17412072Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30700
- InChIKey
- DCPZLSOQZXTVSZ-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)c2csc3ncnc(c23)n5cnc4ccccc45
- Standard InChI
- InChI=1S/C19H12N4S/c1-2-6-13(7-3-1)14-10-24-19-17(14)18(20-11-21-19)23-12-22-15-8-4-5-9-16(15)23/h1-12H
- Stored Murcko scaffold
- n1cnc(c2c1scc2-c3ccccc3)-n4cnc5ccccc54
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.392 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.344
- 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 · 17412072