Molecule card · MolClass #29109
17401614
17401614: 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
- 17401614Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29109
- InChIKey
- GCHQNHZOQQRFNX-UHFFFAOYSA-N
- Canonical SMILES
- CCc1ccc3c(c1)c(N=NC2=NC(=O)CS2)c(O)n3(C)
- Standard InChI
- InChI=1S/C14H14N4O2S/c1-3-8-4-5-10-9(6-8)12(13(20)18(10)2)16-17-14-15-11(19)7-21-14/h4-6,20H,3,7H2,1-2H3
- Stored Murcko scaffold
- N(=Nc1c[nH]c2ccccc12)C3=N[CH]CS3
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.
- 26726191#28234
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 104.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.353 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.247
- 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 · 17401614