Molecule card · MolClass #40380

14742016

14742016: 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: 14742016Mitochondrial Fusion · compound_name
MolClass ID: 40380
InChIKey: SVMDYBIOWDRWOZ-UHFFFAOYSA-N
Canonical SMILES: COc2cccc(CN1C(=O)N(C(C)C)C(N(O)C(=O)NC(C)C)C1(C)(C))c2(OC)
Standard InChI: InChI=1S/C21H34N4O5/c1-13(2)22-19(26)25(28)18-21(5,6)23(20(27)24(18)14(3)4)12-15-10-9-11-16(29-7)17(15)30-8/h9-11,13-14,18,28H,12H2,1-8H3,(H,22,26)
Stored Murcko scaffold: [N]1[CH]N(Cc2ccccc2)CC1

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.

47195652#30088
4251344#48488

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 422.519 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.109; 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 · 14742016