Molecule card · MolClass #43252

864017

864017: 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: 864017Mitochondrial Fusion · compound_name
MolClass ID: 43252
InChIKey: LYIVDCCDLKARIB-NPZNXQLHSA-N
Canonical SMILES: COc1ccc(cc1)NC(=O)C4C3C(=O)N(C2CCCCC2)C(=O)C3C5c6ccccc6(C=CN45)
Standard InChI: InChI=1S/C28H29N3O4/c1-35-20-13-11-18(12-14-20)29-26(32)25-23-22(24-21-10-6-5-7-17(21)15-16-30(24)25)27(33)31(28(23)34)19-8-3-2-4-9-19/h5-7,10-16,19,22-25H,2-4,8-9H2,1H3,(H,29,32)/t22-,23+,24?,25-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)N[CH]C2N3C=Cc4ccccc4C3C5[CH]N([CH]C25)C6CCCCC6

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 471.549 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.802; 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 · 864017