Structure of molecule 25877

Molecule card · MolClass #25877

3714747

3714747: 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
3714747Antifungal Pump Inhibitors · compound_name
3714747Mitochondrial Fusion · compound_name
MolClass ID
25877
InChIKey
LLSHJOHYVPCTPY-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1)N2C=3CCCC[N+]=3(CC2(C)(O))
Standard InChI
InChI=1S/C15H21N2O2/c1-15(18)11-16-10-4-3-5-14(16)17(15)12-6-8-13(19-2)9-7-12/h6-9,18H,3-5,10-11H2,1-2H3/q+1
Stored Murcko scaffold
c1ccc(cc1)N2C3=[N+](CC2)CCCC3

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
2
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
35.71 Ų
CDK 2.12 · 2026-08-19
Molecular weight
261.34 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.306
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 · 3714747

  • Mitochondrial Fusion

    Dataset #19 · 3714747