Molecule card · MolClass #46095

17387977

17387977: 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: 17387977Mitochondrial Fusion · compound_name
MolClass ID: 46095
InChIKey: LNVREEXYXVGXSQ-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c5c(C)nc3c(c2N=NN(c1ccc(cc1)OC)C(=O)c2s3)c5(c4ccc(cc4)OC)
Standard InChI: InChI=1S/C26H22N4O5S/c1-5-35-26(32)19-14(2)27-24-21(20(19)15-6-10-17(33-3)11-7-15)22-23(36-24)25(31)30(29-28-22)16-8-12-18(34-4)13-9-16/h6-13H,5H2,1-4H3
Stored Murcko scaffold: N1=NN([CH]c2sc3nccc(-c4ccccc4)c3c12)c5ccccc5

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.

17406658#40066
17387975#47005

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 130.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 502.544 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.254; 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 · 17387977