Molecule card · MolClass #37825

17409548

17409548: 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: 17409548Mitochondrial Fusion · compound_name
MolClass ID: 37825
InChIKey: DDJLGIINWFZZIF-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c3c1CCCn1c(c2ccc(C)cc2)c3(C(=O)OC)
Standard InChI: InChI=1S/C18H19NO4/c1-11-6-8-12(9-7-11)16-15(18(21)23-3)14(17(20)22-2)13-5-4-10-19(13)16/h6-9H,4-5,10H2,1-3H3
Stored Murcko scaffold: c1ccc(cc1)-c2ccc3n2CCC3

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.

ZINC05664007#23468
49666087#30857
17409625#37371
17409337#38550

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 313.348 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.435; 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 · 17409548