Structure of molecule 26461

Molecule card · MolClass #26461

861740

861740: 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
861740Antifungal Pump Inhibitors · compound_name
861740Mitochondrial Fusion · compound_name
MolClass ID
26461
InChIKey
JAUOQDBSYZYNSH-OQLLNIDSSA-N
Canonical SMILES
CC2CCCC(C=Nc1ccc(O)cc1)=C2(O)
Standard InChI
InChI=1S/C14H17NO2/c1-10-3-2-4-11(14(10)17)9-15-12-5-7-13(16)8-6-12/h5-10,16-17H,2-4H2,1H3/b15-9+
Stored Murcko scaffold
N(=CC1=CCCCC1)c2ccccc2

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
52.82 Ų
CDK 2.12 · 2026-08-19
Molecular weight
231.291 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.295
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 · 861740

  • Mitochondrial Fusion

    Dataset #19 · 861740