Structure of molecule 32802

Molecule card · MolClass #32802

24818891

24818891: 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
24818891Antifungal Pump Inhibitors · compound_name
24818891Mitochondrial Fusion · compound_name
MolClass ID
32802
InChIKey
LDJDTDBFKRZIAE-UHFFFAOYSA-N
Canonical SMILES
Cc1cc(n2nc(cc2(n1))c3cnn(C)c3C(F)(F)F)C(F)(F)Cl
Standard InChI
InChI=1S/C13H9ClF5N5/c1-6-3-9(12(14,15)16)24-10(21-6)4-8(22-24)7-5-20-23(2)11(7)13(17,18)19/h3-5H,1-2H3
Stored Murcko scaffold
n1cc(c[nH]1)-c2nn3cccnc3c2

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
48.01 Ų
CDK 2.12 · 2026-08-19
Molecular weight
365.69 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.291
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 · 24818891

  • Mitochondrial Fusion

    Dataset #19 · 24818891