Structure of molecule 42613

Molecule card · MolClass #42613

844772

844772: 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
844772Mitochondrial Fusion · compound_name
MolClass ID
42613
InChIKey
YINQSHIVHBYKHZ-UHFFFAOYSA-N
Canonical SMILES
O=C(CC1Nc2ccccc2(NC1(=O)))NC3CCCCC3
Standard InChI
InChI=1S/C16H21N3O2/c20-15(17-11-6-2-1-3-7-11)10-14-16(21)19-13-9-5-4-8-12(13)18-14/h4-5,8-9,11,14,18H,1-3,6-7,10H2,(H,17,20)(H,19,21)
Stored Murcko scaffold
c1ccc2NC([CH]Nc2c1)C[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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
70.23 Ų
CDK 2.12 · 2026-08-19
Molecular weight
287.357 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.503
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Mitochondrial Fusion

    Dataset #19 · 844772