Structure of molecule 32722

Molecule card · MolClass #32722

14739663

14739663: 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
14739663Antifungal Pump Inhibitors · compound_name
14739663Mitochondrial Fusion · compound_name
MolClass ID
32722
InChIKey
FQTOMXXKMRJDBV-VGOFMYFVSA-N
Canonical SMILES
O=C2c3ccccc3(C(O)=C2(C=NC1CC1))
Standard InChI
InChI=1S/C13H11NO2/c15-12-9-3-1-2-4-10(9)13(16)11(12)7-14-8-5-6-8/h1-4,7-8,15H,5-6H2/b14-7+
Stored Murcko scaffold
N(=CC=1[CH]c2ccccc2C1)C3CC3

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
2
CDK 2.12 · 2026-08-19
Topological polar surface area
49.66 Ų
CDK 2.12 · 2026-08-19
Molecular weight
213.232 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.176
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 · 14739663

  • Mitochondrial Fusion

    Dataset #19 · 14739663