Structure of molecule 33297

Molecule card · MolClass #33297

14730355

14730355: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
14730355Antifungal Pump Inhibitors · compound_name
14730355Mitochondrial Fusion · compound_name
MolClass ID
33297
InChIKey
WJBVCLXIBASERR-UHFFFAOYSA-N
Canonical SMILES
c3cnc4nc(c1ccc(cc1Cl)Cl)n(OCc2cccc(c2)Cl)c4(c3)
Standard InChI
InChI=1S/C19H12Cl3N3O/c20-13-4-1-3-12(9-13)11-26-25-17-5-2-8-23-18(17)24-19(25)15-7-6-14(21)10-16(15)22/h1-10H,11H2
Stored Murcko scaffold
n1cccc2c1nc(-c3ccccc3)n2OCc4ccccc4

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
39.94 Ų
CDK 2.12 · 2026-08-19
Molecular weight
404.678 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.84
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 · 14730355

  • Mitochondrial Fusion

    Dataset #19 · 14730355