Structure of molecule 41217

Molecule card · MolClass #41217

17512397

17512397: 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
17512397Mitochondrial Fusion · compound_name
MolClass ID
41217
InChIKey
JAQZQUGZAJPTNX-MORHTPAJSA-N
Canonical SMILES
O=C3C4C5CC(C4(C(=O)N3(c1ccc2OCOc2(c1))))C6C(=NOC56)c7ccc(cc7)Cl
Standard InChI
InChI=1S/C23H17ClN2O5/c24-11-3-1-10(2-4-11)20-19-13-8-14(21(19)31-25-20)18-17(13)22(27)26(23(18)28)12-5-6-15-16(7-12)30-9-29-15/h1-7,13-14,17-19,21H,8-9H2/t13-,14+,17+,18-,19+,21+/m0/s1
Stored Murcko scaffold
N=1OC2C(C1c3ccccc3)C4CC2C5[CH]N([CH]C54)c6ccc7OCOc7c6

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
77.43 Ų
CDK 2.12 · 2026-08-19
Molecular weight
436.845 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.045
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 · 17512397