Molecule card · MolClass #33130
17506312
17506312: 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
- 17506312Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33130
- InChIKey
- DTHXEMOMQQIGAV-UHFFFAOYSA-N
- Canonical SMILES
- CCCn2nnnc2(NC(=O)COc1ccc(c(C)c1)Cl)
- Standard InChI
- InChI=1S/C13H16ClN5O2/c1-3-6-19-13(16-17-18-19)15-12(20)8-21-10-4-5-11(14)9(2)7-10/h4-5,7H,3,6,8H2,1-2H3,(H,15,16,18,20)
- Stored Murcko scaffold
- n1n[nH]c(n1)N[CH]COc2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.752 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.984
- 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 · 17506312