Structure of molecule 32002

Molecule card · MolClass #32002

14729350

14729350: 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
14729350Antifungal Pump Inhibitors · compound_name
14729350Mitochondrial Fusion · compound_name
MolClass ID
32002
InChIKey
LJIZZNDONXBYHB-UHFFFAOYSA-N
Canonical SMILES
CCCCN2C(=O)C(=C([O-])c1ccccc12)[n+]3ccccc3
Standard InChI
InChI=1S/C18H18N2O2/c1-2-3-13-20-15-10-6-5-9-14(15)17(21)16(18(20)22)19-11-7-4-8-12-19/h4-12H,2-3,13H2,1H3
Stored Murcko scaffold
n1cc(cc2ccccc12)-[n+]3ccccc3

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
47.25 Ų
CDK 2.12 · 2026-08-19
Molecular weight
294.348 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.675
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 · 14729350

  • Mitochondrial Fusion

    Dataset #19 · 14729350