Structure of molecule 26734

Molecule card · MolClass #26734

24783229

24783229: 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
24783229Antifungal Pump Inhibitors · compound_name
24783229Mitochondrial Fusion · compound_name
MolClass ID
26734
InChIKey
JHQPLQCRPYJGPP-UHFFFAOYSA-N
Canonical SMILES
c2nc(NOCc1ccc(cc1Cl)Cl)c3nonc3(n2)
Standard InChI
InChI=1S/C11H7Cl2N5O2/c12-7-2-1-6(8(13)3-7)4-19-17-10-9-11(15-5-14-10)18-20-16-9/h1-3,5H,4H2,(H,14,15,17,18)
Stored Murcko scaffold
n1onc2c1ncnc2NOCc3ccccc3

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
85.96 Ų
CDK 2.12 · 2026-08-19
Molecular weight
312.112 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.059
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 · 24783229

  • Mitochondrial Fusion

    Dataset #19 · 24783229