Structure of molecule 26336

Molecule card · MolClass #26336

24805475

24805475: 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
24805475Antifungal Pump Inhibitors · compound_name
24805475Mitochondrial Fusion · compound_name
MolClass ID
26336
InChIKey
UQBBTDSGUQJIBT-QINSGFPZSA-N
Canonical SMILES
CC2CN(C)C(C)CC2(=NOc1ccccc1[N+](=O)[O-])
Standard InChI
InChI=1S/C14H19N3O3/c1-10-9-16(3)11(2)8-12(10)15-20-14-7-5-4-6-13(14)17(18)19/h4-7,10-11H,8-9H2,1-3H3/b15-12-
Stored Murcko scaffold
N(Oc1ccccc1)=C2CCNCC2

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
1
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
67.97 Ų
CDK 2.12 · 2026-08-19
Molecular weight
277.32 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.537
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 · 24805475

  • Mitochondrial Fusion

    Dataset #19 · 24805475