Structure of molecule 44940

Molecule card · MolClass #44940

22409017

22409017: 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
22409017Mitochondrial Fusion · compound_name
MolClass ID
44940
InChIKey
SDVGCLLEOGCKKM-UHFFFAOYSA-N
Canonical SMILES
CCCCN(C(=O)c1cc2ccccc2(o1))C=3C(=O)NC(=O)N(CC(C)C)C=3(N)
Standard InChI
InChI=1S/C21H26N4O4/c1-4-5-10-24(20(27)16-11-14-8-6-7-9-15(14)29-16)17-18(22)25(12-13(2)3)21(28)23-19(17)26/h6-9,11,13H,4-5,10,12,22H2,1-3H3,(H,23,26,28)
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
398.456 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.864
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 · 22409017