Structure of molecule 27937

Molecule card · MolClass #27937

14735944

14735944: 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
14735944Antifungal Pump Inhibitors · compound_name
14735944Mitochondrial Fusion · compound_name
MolClass ID
27937
InChIKey
PHSJTRSDYRAQHG-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc3c(c1)[n+]([O-])c2CCCCc2[n+]3([O-])
Standard InChI
InChI=1S/C13H14N2O2/c1-9-6-7-12-13(8-9)15(17)11-5-3-2-4-10(11)14(12)16/h6-8H,2-5H2,1H3
Stored Murcko scaffold
c1ccc2[nH+]c3c([nH+]c2c1)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.

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
0
CDK 2.12 · 2026-08-19
Topological polar surface area
53.88 Ų
CDK 2.12 · 2026-08-19
Molecular weight
230.263 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.325
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 · 14735944

  • Mitochondrial Fusion

    Dataset #19 · 14735944