Molecule card · MolClass #42429

7976070

7976070: 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: 7976070Mitochondrial Fusion · compound_name
MolClass ID: 42429
InChIKey: YWWRDQDXYDNHQX-FYWRMAATSA-N
Canonical SMILES: CCCC1C(=C(C)N=C(C)C1(=C(O)OCC))C(=O)OCC
Standard InChI: InChI=1S/C16H25NO4/c1-6-9-12-13(15(18)20-7-2)10(4)17-11(5)14(12)16(19)21-8-3/h12,18H,6-9H2,1-5H3/b15-13+
Stored Murcko scaffold: N=1C=CC[CH]C1

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.

4260986#30738
14730563#42257
24839619#43417
16953758#48589

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 295.375 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.073; 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 · 7976070