Molecule card · MolClass #42998

4246111

4246111: 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: 4246111Mitochondrial Fusion · compound_name
MolClass ID: 42998
InChIKey: HBJZWPUJXAUVIO-UHFFFAOYSA-N
Canonical SMILES: COc1cc(cc(OC)c1(OC))N4C(=O)NC2CC4(C)(Oc3ccccc23)
Standard InChI: InChI=1S/C20H22N2O5/c1-20-11-14(13-7-5-6-8-15(13)27-20)21-19(23)22(20)12-9-16(24-2)18(26-4)17(10-12)25-3/h5-10,14H,11H2,1-4H3,(H,21,23)
Stored Murcko scaffold: O1c2ccccc2C3N[CH]N(c4ccccc4)C1C3

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.

24789245#31779
24812362#40424
4243223#41641
24812070#41800
24812423#41805
24789247#43077
24789248#43078
24812099#43145
4244456#43269

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 370.4 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.792; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 4246111