Structure of molecule 39780

Molecule card · MolClass #39780

4262012

4262012: 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
4262012Mitochondrial Fusion · compound_name
MolClass ID
39780
InChIKey
DNAWEMWOSXVNKG-UHFFFAOYSA-N
Canonical SMILES
CC(C(=O)NCc1ccccc1)N2C(=O)C3CC=C(CC3(C2(=O)))Cl
Standard InChI
InChI=1S/C18H19ClN2O3/c1-11(16(22)20-10-12-5-3-2-4-6-12)21-17(23)14-8-7-13(19)9-15(14)18(21)24/h2-7,11,14-15H,8-10H2,1H3,(H,20,22)
Stored Murcko scaffold
c1ccc(cc1)CN[CH]CN2[CH]C3CC=CCC3[CH]2

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
66.48 Ų
CDK 2.12 · 2026-08-19
Molecular weight
346.809 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.273
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 · 4262012