Molecule card · MolClass #29613
22407347
22407347: 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
- 22407347Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29613
- InChIKey
- JGUJTSMLAXGWEI-UHFFFAOYSA-N
- Canonical SMILES
- Cc2ncc(n2(CCOC(=O)c1cc(cc(c1(N))Cl)Cl))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C13H12Cl2N4O4/c1-7-17-6-11(19(21)22)18(7)2-3-23-13(20)9-4-8(14)5-10(15)12(9)16/h4-6H,2-3,16H2,1H3
- Stored Murcko scaffold
- n1ccn(c1)CCO[CH]c2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 359.165 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.17
- 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 · 22407347