Structure of molecule 32458

Molecule card · MolClass #32458

24800678

24800678: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
24800678Antifungal Pump Inhibitors · compound_name
24800678Mitochondrial Fusion · compound_name
MolClass ID
32458
InChIKey
WEMKWDOXSOVRQX-UHFFFAOYSA-N
Canonical SMILES
O=C(CCN1CCCO1)N2CCCC(C2)C(=O)c3ccc(cc3)C(F)(F)F
Standard InChI
InChI=1S/C19H23F3N2O3/c20-19(21,22)16-6-4-14(5-7-16)18(26)15-3-1-9-23(13-15)17(25)8-11-24-10-2-12-27-24/h4-7,15H,1-3,8-13H2
Stored Murcko scaffold
O1N(CC[CH]N2CCCC([CH]c3ccccc3)C2)CCC1

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
7
CDK 2.12 · 2026-08-19
Topological polar surface area
49.85 Ų
CDK 2.12 · 2026-08-19
Molecular weight
384.393 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.21
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 · 24800678

  • Mitochondrial Fusion

    Dataset #19 · 24800678