Structure of molecule 38700

Molecule card · MolClass #38700

17512453

17512453: 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
17512453Mitochondrial Fusion · compound_name
MolClass ID
38700
InChIKey
ZWSOCJIEOMTHPH-PUGIJZQRSA-N
Canonical SMILES
N#CCOc1ccc(cc1)C6=NOC7C4CC(C5C(=O)N(c2ccc3OCOc3(c2))C(=O)C45)C67
Standard InChI
InChI=1S/C25H19N3O6/c26-7-8-31-14-4-1-12(2-5-14)22-21-15-10-16(23(21)34-27-22)20-19(15)24(29)28(25(20)30)13-3-6-17-18(9-13)33-11-32-17/h1-6,9,15-16,19-21,23H,8,10-11H2/t15-,16+,19+,20-,21+,23+/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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
110.45 Ų
CDK 2.12 · 2026-08-19
Molecular weight
457.436 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.831
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 · 17512453