Structure of molecule 26859

Molecule card · MolClass #26859

4259413

4259413: 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
4259413Antifungal Pump Inhibitors · compound_name
4259413Mitochondrial Fusion · compound_name
MolClass ID
26859
InChIKey
QUQPREFMDUPVMG-UHFFFAOYSA-N
Canonical SMILES
[O-][N+]4=CC(c1ccc(cc1)Oc2ccccc2)=[N+]([O-])C3CCCCC34
Standard InChI
InChI=1S/C20H20N2O3/c23-21-14-20(22(24)19-9-5-4-8-18(19)21)15-10-12-17(13-11-15)25-16-6-2-1-3-7-16/h1-3,6-7,10-14,18-19H,4-5,8-9H2
Stored Murcko scaffold
O(c1ccccc1)c2ccc(cc2)C=3C=[NH+]C4CCCCC4[NH+]3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
0
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
61.37 Ų
CDK 2.12 · 2026-08-19
Molecular weight
336.385 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.911
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 · 4259413

  • Mitochondrial Fusion

    Dataset #19 · 4259413