Structure of molecule 31931

Molecule card · MolClass #31931

24708139

24708139: 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
24708139Antifungal Pump Inhibitors · compound_name
24708139Mitochondrial Fusion · compound_name
MolClass ID
31931
InChIKey
CJPYQWRKBOACCR-UHFFFAOYSA-N
Canonical SMILES
COC(=O)N2CC=CC2(C)(C(=O)NCc1cc(F)cc(c1)C(F)(F)F)
Standard InChI
InChI=1S/C16H16F4N2O3/c1-15(4-3-5-22(15)14(24)25-2)13(23)21-9-10-6-11(16(18,19)20)8-12(17)7-10/h3-4,6-8H,5,9H2,1-2H3,(H,21,23)
Stored Murcko scaffold
[N]1CC=CC1[CH]NCc2ccccc2

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
58.64 Ų
CDK 2.12 · 2026-08-19
Molecular weight
360.304 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.76
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 · 24708139

  • Mitochondrial Fusion

    Dataset #19 · 24708139