Structure of molecule 30158

Molecule card · MolClass #30158

4250287

4250287: 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
4250287Antifungal Pump Inhibitors · compound_name
4250287Mitochondrial Fusion · compound_name
MolClass ID
30158
InChIKey
NNDGUPOKRTUEOI-UHFFFAOYSA-N
Canonical SMILES
COC(F)(C(=O)Nc1ccc2C(=O)NC(=O)c2(c1))C(F)(F)F
Standard InChI
InChI=1S/C12H8F4N2O4/c1-22-11(13,12(14,15)16)10(21)17-5-2-3-6-7(4-5)9(20)18-8(6)19/h2-4H,1H3,(H,17,21)(H,18,19,20)
Stored Murcko scaffold
c1ccc2c[nH]cc2c1

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
84.5 Ų
CDK 2.12 · 2026-08-19
Molecular weight
320.197 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.213
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 · 4250287

  • Mitochondrial Fusion

    Dataset #19 · 4250287