Structure of molecule 39708

Molecule card · MolClass #39708

24812465

24812465: 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
24812465Mitochondrial Fusion · compound_name
MolClass ID
39708
InChIKey
MWHGOWGUDSCKEY-FVKVSMBQSA-N
Canonical SMILES
CCOc1ccc(cc1(OC))C=C2C(=O)N=C3C=C(C)ON3(C2(=N))
Standard InChI
InChI=1S/C17H17N3O4/c1-4-23-13-6-5-11(9-14(13)22-3)8-12-16(18)20-15(19-17(12)21)7-10(2)24-20/h5-9,18H,4H2,1-3H3/b12-8-,18-16?
Stored Murcko scaffold
N=1[CH]C(=Cc2ccccc2)[CH]N3OC=CC13

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
84.21 Ų
CDK 2.12 · 2026-08-19
Molecular weight
327.335 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.188
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 · 24812465