Molecule card · MolClass #52301

864633

864633: 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: 864633Mitochondrial Fusion · compound_name
MolClass ID: 52301
InChIKey: GWQIMPQCXCGNOU-UHFFFAOYSA-N
Canonical SMILES: CCCCN6C(=O)NC(=O)C4(CC=1C(=O)N5C=CC=C(C)C5(=NC=1N3CCc2ccccc2C34))(C6(=O))
Standard InChI: InChI=1S/C27H27N5O4/c1-3-4-12-32-25(35)27(24(34)29-26(32)36)15-19-22(28-21-16(2)8-7-13-31(21)23(19)33)30-14-11-17-9-5-6-10-18(17)20(27)30/h5-10,13,20H,3-4,11-12,14-15H2,1-2H3,(H,29,34,36)
Stored Murcko scaffold: [N]1[CH]N[CH]C2([CH]1)CC=3[CH]N4C=CC=CC4=NC3N5CCc6ccccc6C52

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 485.535 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.769; 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 · 864633