Molecule card · MolClass #41602

17505445

17505445: 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: 17505445Mitochondrial Fusion · compound_name
MolClass ID: 41602
InChIKey: UATADZYKUJRVTI-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1(OC))C5C(C(=O)C(C)(C)C)N2C=C(C#N)C=CC2C45(C(=O)c3ccccc3C4(=O))
Standard InChI: InChI=1S/C30H28N2O5/c1-29(2,3)28(35)24-23(20-11-8-12-21(36-4)25(20)37-5)30(22-14-13-17(15-31)16-32(22)24)26(33)18-9-6-7-10-19(18)27(30)34/h6-14,16,22-24H,1-5H3
Stored Murcko scaffold: c1ccc(cc1)C2CN3C=CC=CC3C42[CH]c5ccccc5[CH]4

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.

No other molecules currently have this stored scaffold.

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 496.555 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.541; 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 · 17505445