Molecule card · MolClass #27807
56317204
56317204: 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
- 56317204Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27807
- InChIKey
- CYDKLXARROVKQA-UHFFFAOYSA-N
- Canonical SMILES
- Nc1c(cc(cc1Cl)C4=NCCn3c4(c2ccc(cc2[n+]3([O-]))[N+](=O)[O-]))Cl
- Standard InChI
- InChI=1S/C16H11Cl2N5O3/c17-11-5-8(6-12(18)14(11)19)15-16-10-2-1-9(23(25)26)7-13(10)22(24)21(16)4-3-20-15/h1-2,5-7H,3-4,19H2
- Stored Murcko scaffold
- N1=C(c2ccccc2)c3c4ccccc4[nH+]n3CC1
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 392.197 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.947
- 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 · 56317204