Molecule card · MolClass #48356

14741688

14741688: 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: 14741688Mitochondrial Fusion · compound_name
MolClass ID: 48356
InChIKey: OTBYKUJJIWRGJX-AEFFLSMTSA-N
Canonical SMILES: COc1ccc(cc1(OC))C3=NOC4C(=O)N(Cc2ccccc2)C(=O)C34
Standard InChI: InChI=1S/C20H18N2O5/c1-25-14-9-8-13(10-15(14)26-2)17-16-18(27-21-17)20(24)22(19(16)23)11-12-6-4-3-5-7-12/h3-10,16,18H,11H2,1-2H3/t16-,18+/m1/s1
Stored Murcko scaffold: N=1OC2[CH]N([CH]C2C1c3ccccc3)Cc4ccccc4

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.

863815#43627
864078#46756

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 77.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 366.368 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.158; 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 · 14741688