Molecule card · MolClass #40147

4248853

4248853: 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: 4248853Mitochondrial Fusion · compound_name
MolClass ID: 40147
InChIKey: RBIWPMLEZLCIHR-UHFFFAOYSA-N
Canonical SMILES: CC(C)CC(=O)CN3C(=O)C1(OCCO1)c2ccccc23
Standard InChI: InChI=1S/C16H19NO4/c1-11(2)9-12(18)10-17-14-6-4-3-5-13(14)16(15(17)19)20-7-8-21-16/h3-6,11H,7-10H2,1-2H3
Stored Murcko scaffold: [N]1[CH]C2(OCCO2)c3ccccc13

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.

1613693#17297
47195744#26842
4252149#39350
847504#39884
849216#41332
O=C1N(CCC#N)c2ccccc2C21OCCO2#154776

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 289.327 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.258; 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 · 4248853