Molecule card · MolClass #41638

14742645

14742645: 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: 14742645Mitochondrial Fusion · compound_name
MolClass ID: 41638
InChIKey: FEOMOTCCLVKPQZ-ATZGPIRCSA-N
Canonical SMILES: COc1ccc(cc1)C=NOCc2nc3C7=C(N=Cn3(n2))Oc5ccc4ccccc4c5C7(c6ccccc6)
Standard InChI: InChI=1S/C31H23N5O3/c1-37-23-14-11-20(12-15-23)17-33-38-18-26-34-30-29-27(22-8-3-2-4-9-22)28-24-10-6-5-7-21(24)13-16-25(28)39-31(29)32-19-36(30)35-26/h2-17,19,27H,18H2,1H3/b33-17+
Stored Murcko scaffold: N(OCc1nc2c3c(ncn2n1)Oc4ccc5ccccc5c4C3c6ccccc6)=Cc7ccccc7

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.

No other molecules currently have this stored scaffold.

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 513.547 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.04; 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 · 14742645