Molecule card · MolClass #44770

864069

864069: 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: 864069Mitochondrial Fusion · compound_name
MolClass ID: 44770
InChIKey: DAYOCFZFXXEMIZ-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(c(OC)c1(OC))C4C5C(=O)N(Cc2ccccc2)C(=O)C5(ON4(c3ccccc3))
Standard InChI: InChI=1S/C27H26N2O6/c1-32-20-15-14-19(23(33-2)24(20)34-3)22-21-25(35-29(22)18-12-8-5-9-13-18)27(31)28(26(21)30)16-17-10-6-4-7-11-17/h4-15,21-22,25H,16H2,1-3H3
Stored Murcko scaffold: O1N(c2ccccc2)C(c3ccccc3)C4[CH]N([CH]C14)Cc5ccccc5

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.

CN(C)c1ccc(cc1)C1C2C(ON1c1ccccc1)C(=O)N(Cc1ccccc1)C2=O#150991

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 77.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 474.506 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.132; 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 · 864069