Molecule card · MolClass #52306

864231

864231: 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: 864231Mitochondrial Fusion · compound_name
MolClass ID: 52306
InChIKey: MJAKPWFYNVBIMK-UHFFFAOYSA-N
Canonical SMILES: CCCn2c(nc1c2(C(=O)NC(=O)N1(C)))N3CCC(CC3)Cc4ccccc4
Standard InChI: InChI=1S/C21H27N5O2/c1-3-11-26-17-18(24(2)21(28)23-19(17)27)22-20(26)25-12-9-16(10-13-25)14-15-7-5-4-6-8-15/h4-8,16H,3,9-14H2,1-2H3,(H,23,27,28)
Stored Murcko scaffold: [N]1[CH]N[CH]c2[nH]c(nc12)N3CCC(Cc4ccccc4)CC3

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.

7970525#52011
864398#52304

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: 70.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 381.472 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.124; 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 · 864231