Molecule card · MolClass #43929

4240993

4240993: 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: 4240993Mitochondrial Fusion · compound_name
MolClass ID: 43929
InChIKey: UQWQBROATBMHBM-UHFFFAOYSA-N
Canonical SMILES: COc3ccc(CN2C(=O)CCC2(C)(C(=O)NCc1cccnc1))c(c3)OC
Standard InChI: InChI=1S/C21H25N3O4/c1-21(20(26)23-13-15-5-4-10-22-12-15)9-8-19(25)24(21)14-16-6-7-17(27-2)11-18(16)28-3/h4-7,10-12H,8-9,13-14H2,1-3H3,(H,23,26)
Stored Murcko scaffold: n1cccc(c1)CN[CH]C2N([CH]CC2)Cc3ccccc3

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.

4249677#46848
14735672#48780

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 383.442 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.213; 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 · 4240993