Molecule card · MolClass #44911

24799462

24799462: 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: 24799462Mitochondrial Fusion · compound_name
MolClass ID: 44911
InChIKey: SHHSGJYBLAWQRE-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c2cc(CC)nn2(C))(Cc3ccccc3(C))
Standard InChI: InChI=1S/C23H31N3O3/c1-5-19-14-20(25(4)24-19)21(27)26-13-9-12-23(16-26,22(28)29-6-2)15-18-11-8-7-10-17(18)3/h7-8,10-11,14H,5-6,9,12-13,15-16H2,1-4H3
Stored Murcko scaffold: n1ccc([CH]N2CCCC(Cc3ccccc3)C2)[nH]1

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.

49737628#28982
24799121#45120

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 64.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 397.511 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.334; 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 · 24799462