Molecule card · MolClass #32402
26727840
26727840: 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
- 26727840Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32402
- InChIKey
- DMBGSEWONIVICS-UHFFFAOYSA-N
- Canonical SMILES
- Cc2onc(c2(NC(=O)NNc1c(cncc1Cl)Cl))c3c(cccc3Cl)Cl
- Standard InChI
- InChI=1S/C16H11Cl4N5O2/c1-7-13(15(25-27-7)12-8(17)3-2-4-9(12)18)22-16(26)24-23-14-10(19)5-21-6-11(14)20/h2-6H,1H3,(H,21,23)(H2,22,24,26)
- Stored Murcko scaffold
- n1ccc(cc1)NN[CH]Nc2conc2-c3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 447.103 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.235
- 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 · 26727840