Molecule card · MolClass #43600

863829

863829: 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: 863829Mitochondrial Fusion · compound_name
MolClass ID: 43600
InChIKey: JAJLXQUYCSIQMQ-NPZNXQLHSA-N
Canonical SMILES: O=C(Nc1ccc2OCOc2(c1))C5C4C(=O)N(C3CCCCC3)C(=O)C4C6c7ccccc7(C=CN56)
Standard InChI: InChI=1S/C28H27N3O5/c32-26(29-17-10-11-20-21(14-17)36-15-35-20)25-23-22(24-19-9-5-4-6-16(19)12-13-30(24)25)27(33)31(28(23)34)18-7-2-1-3-8-18/h4-6,9-14,18,22-25H,1-3,7-8,15H2,(H,29,32)/t22-,23+,24?,25-/m0/s1
Stored Murcko scaffold: O1c2ccc(cc2OC1)N[CH]C3N4C=Cc5ccccc5C4C6[CH]N([CH]C36)C7CCCCC7

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 485.532 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.376; 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 · 863829