Molecule card · MolClass #40969

864815

864815: 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: 864815Mitochondrial Fusion · compound_name
MolClass ID: 40969
InChIKey: HEMJQAJNSHUMBM-AEFFLSMTSA-N
Canonical SMILES: COc1ccc(OC)c(c1)C2=NOC3C(=O)N(C(=O)C23)c4cc(ccc4(OC))Cl
Standard InChI: InChI=1S/C20H17ClN2O6/c1-26-11-5-7-14(27-2)12(9-11)17-16-18(29-22-17)20(25)23(19(16)24)13-8-10(21)4-6-15(13)28-3/h4-9,16,18H,1-3H3/t16-,18+/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.

862393#43025
858997#43072
865193#46627

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: 86.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 416.812 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.819; 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 · 864815