Structure of molecule 35269

Molecule card · MolClass #35269

14737433

14737433: 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
14737433Antifungal Pump Inhibitors · compound_name
14737433Mitochondrial Fusion · compound_name
MolClass ID
35269
InChIKey
FOSVNSLAKJXTLM-UHFFFAOYSA-N
Canonical SMILES
CCc1ccc(cc1)C3=CC(c2cc(ccc2(F))Br)n4ncnc4(N3)
Standard InChI
InChI=1S/C19H16BrFN4/c1-2-12-3-5-13(6-4-12)17-10-18(25-19(24-17)22-11-23-25)15-9-14(20)7-8-16(15)21/h3-11,18H,2H2,1H3,(H,22,23,24)
Stored Murcko scaffold
n1cnn2c1NC(=CC2c3ccccc3)c4ccccc4

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
42.74 Ų
CDK 2.12 · 2026-08-19
Molecular weight
399.26 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.085
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 · 14737433

  • Mitochondrial Fusion

    Dataset #19 · 14737433