Structure of molecule 43991

Molecule card · MolClass #43991

4241062

4241062: 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
4241062Mitochondrial Fusion · compound_name
MolClass ID
43991
InChIKey
QTOGVWKNZNBBNK-UHFFFAOYSA-N
Canonical SMILES
CC(NC(=O)OC1CCCCC1)N3C(=O)C4C2C=CC(C2)C4(C3(=O))
Standard InChI
InChI=1S/C18H24N2O4/c1-10(19-18(23)24-13-5-3-2-4-6-13)20-16(21)14-11-7-8-12(9-11)15(14)17(20)22/h7-8,10-15H,2-6,9H2,1H3,(H,19,23)
Stored Murcko scaffold
O([CH]NCN1[CH]C2C3C=CC(C3)C2[CH]1)C4CCCCC4

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
75.71 Ų
CDK 2.12 · 2026-08-19
Molecular weight
332.395 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.093
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 · 4241062