Molecule card · MolClass #40422

24807462

24807462: 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: 24807462Mitochondrial Fusion · compound_name
MolClass ID: 40422
InChIKey: PHAVBHADAXXCAF-UHFFFAOYSA-N
Canonical SMILES: CC(C)N3C(=O)C(O)(C1COC(C)(C)CC1(=O))c2ccccc23
Standard InChI: InChI=1S/C18H23NO4/c1-11(2)19-14-8-6-5-7-12(14)18(22,16(19)21)13-10-23-17(3,4)9-15(13)20/h5-8,11,13,22H,9-10H2,1-4H3
Stored Murcko scaffold: [N]1[CH]C(c2ccccc12)C3[CH]CCOC3

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.

4265078#28393
24802308#38184
14727159#41358

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 317.38 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.319; 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 · 24807462