Structure of molecule 38947

Molecule card · MolClass #38947

24814559

24814559: 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
24814559Mitochondrial Fusion · compound_name
MolClass ID
38947
InChIKey
NRFZDAMXPWXQTI-ARTYZJPSSA-N
Canonical SMILES
CCOc1cc(ccc1(O))C=C2C(=O)N=C3C=C(C)ON3(C2(=N))
Standard InChI
InChI=1S/C16H15N3O4/c1-3-22-13-8-10(4-5-12(13)20)7-11-15(17)19-14(18-16(11)21)6-9(2)23-19/h4-8,17,20H,3H2,1-2H3/b11-7-,17-15?
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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
95.21 Ų
CDK 2.12 · 2026-08-19
Molecular weight
313.309 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.867
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 · 24814559