Structure of molecule 43403

Molecule card · MolClass #43403

17516194

17516194: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
17516194Mitochondrial Fusion · compound_name
MolClass ID
43403
InChIKey
PLGJZSSGFMPGIK-UHFFFAOYSA-N
Canonical SMILES
CCCCN(C(=O)c1cc2ccccc2(o1))C=3C(=O)NC(=O)N(CCC)C=3(N)
Standard InChI
InChI=1S/C20H24N4O4/c1-3-5-11-23(16-17(21)24(10-4-2)20(27)22-18(16)25)19(26)15-12-13-8-6-7-9-14(13)28-15/h6-9,12H,3-5,10-11,21H2,1-2H3,(H,22,25,27)
Stored Murcko scaffold
[N]1[CH]N[CH]C([N][CH]c2oc3ccccc3c2)=C1

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
108.88 Ų
CDK 2.12 · 2026-08-19
Molecular weight
384.43 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.567
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.

  • Mitochondrial Fusion

    Dataset #19 · 17516194