Structure of molecule 25656

Molecule card · MolClass #25656

856826

856826: 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
856826Antifungal Pump Inhibitors · compound_name
856826Mitochondrial Fusion · compound_name
MolClass ID
25656
InChIKey
DKJNKHUVLAYULT-UHFFFAOYSA-N
Canonical SMILES
CCCC=1c2ccc(C)n2(CC[N+]=1(CC))
Standard InChI
InChI=1S/C13H21N2/c1-4-6-12-13-8-7-11(3)15(13)10-9-14(12)5-2/h7-8H,4-6,9-10H2,1-3H3/q+1
Stored Murcko scaffold
c1cc2C=[NH+]CCn2c1

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
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
7.94 Ų
CDK 2.12 · 2026-08-19
Molecular weight
205.32 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.222
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 · 856826

  • Mitochondrial Fusion

    Dataset #19 · 856826