Structure of molecule 43930

Molecule card · MolClass #43930

4249855

4249855: 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
4249855Mitochondrial Fusion · compound_name
MolClass ID
43930
InChIKey
DQJKXRVANULHON-SILNSSARSA-N
Canonical SMILES
CCOc1ccc(cc1)NC(=O)CCN=C2C(=O)C(O)=C2N3CCCC3
Standard InChI
InChI=1S/C19H23N3O4/c1-2-26-14-7-5-13(6-8-14)21-15(23)9-10-20-16-17(19(25)18(16)24)22-11-3-4-12-22/h5-8,25H,2-4,9-12H2,1H3,(H,21,23)/b20-16-
Stored Murcko scaffold
N(=C1[CH]C=C1N2CCCC2)CC[CH]Nc3ccccc3

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
6
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
91.23 Ų
CDK 2.12 · 2026-08-19
Molecular weight
357.404 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.45
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 · 4249855