Structure of molecule 33868

Molecule card · MolClass #33868

14729188

14729188: 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
14729188Antifungal Pump Inhibitors · compound_name
14729188Mitochondrial Fusion · compound_name
MolClass ID
33868
InChIKey
FIFZSZJEABPAAQ-UHFFFAOYSA-N
Canonical SMILES
O=C3C=C4CCc1ccccc1C4(=NN3(Cc2cccc(c2)Cl))
Standard InChI
InChI=1S/C19H15ClN2O/c20-16-6-3-4-13(10-16)12-22-18(23)11-15-9-8-14-5-1-2-7-17(14)19(15)21-22/h1-7,10-11H,8-9,12H2
Stored Murcko scaffold
N1=C2c3ccccc3CCC2=C[CH]N1Cc4ccccc4

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
2
CDK 2.12 · 2026-08-19
Topological polar surface area
32.67 Ų
CDK 2.12 · 2026-08-19
Molecular weight
322.789 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.456
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 · 14729188

  • Mitochondrial Fusion

    Dataset #19 · 14729188