Structure of molecule 40666

Molecule card · MolClass #40666

7966263

7966263: 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
7966263Mitochondrial Fusion · compound_name
MolClass ID
40666
InChIKey
SMWXAGLOILJZBJ-UHFFFAOYSA-N
Canonical SMILES
CN3C(=O)c4cc(C(=O)NCC1CCCO1)n(C)c4(c2ccccc23)
Standard InChI
InChI=1S/C19H21N3O3/c1-21-16(18(23)20-11-12-6-5-9-25-12)10-14-17(21)13-7-3-4-8-15(13)22(2)19(14)24/h3-4,7-8,10,12H,5-6,9,11H2,1-2H3,(H,20,23)
Stored Murcko scaffold
n1cc2cc([CH]NCC3OCCC3)[nH]c2c4ccccc14

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
4
CDK 2.12 · 2026-08-19
Topological polar surface area
63.57 Ų
CDK 2.12 · 2026-08-19
Molecular weight
339.389 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.015
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 · 7966263