Molecule card · MolClass #46627

865193

865193: 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: 865193Mitochondrial Fusion · compound_name
MolClass ID: 46627
InChIKey: MNLFDKMPGGSOKV-MJGOQNOKSA-N
Canonical SMILES: COc1ccc(cc1(OC))C2=NOC3C(=O)N(C(=O)C23)c4ccc(C)cc4(C)
Standard InChI: InChI=1S/C21H20N2O5/c1-11-5-7-14(12(2)9-11)23-20(24)17-18(22-28-19(17)21(23)25)13-6-8-15(26-3)16(10-13)27-4/h5-10,17,19H,1-4H3/t17-,19+/m1/s1
Stored Murcko scaffold: N=1OC2[CH]N([CH]C2C1c3ccccc3)c4ccccc4

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.

864815#40969
862393#43025
858997#43072

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 77.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 380.395 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.677; 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 · 865193