Structure of molecule 40003

Molecule card · MolClass #40003

4245126

4245126: 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
4245126Mitochondrial Fusion · compound_name
MolClass ID
40003
InChIKey
HOFGJNIUBPELBO-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1)NC(=O)C4C(=O)NC2(C)(CC4(c3ccccc3(O2)))
Standard InChI
InChI=1S/C20H20N2O4/c1-20-11-15(14-5-3-4-6-16(14)26-20)17(19(24)22-20)18(23)21-12-7-9-13(25-2)10-8-12/h3-10,15,17H,11H2,1-2H3,(H,21,23)(H,22,24)
Stored Murcko scaffold
O1c2ccccc2C3CC1N[CH]C3[CH]Nc4ccccc4

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
76.66 Ų
CDK 2.12 · 2026-08-19
Molecular weight
352.385 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.584
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 · 4245126