Molecule card · MolClass #52304

864398

864398: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 864398Mitochondrial Fusion · compound_name
MolClass ID: 52304
InChIKey: KWFXOJXCUWGAPY-UHFFFAOYSA-N
Canonical SMILES: CCCCn2c(nc1c2(C(=O)NC(=O)N1(C)))N3CCC(CC3)Cc4ccccc4
Standard InChI: InChI=1S/C22H29N5O2/c1-3-4-12-27-18-19(25(2)22(29)24-20(18)28)23-21(27)26-13-10-17(11-14-26)15-16-8-6-5-7-9-16/h5-9,17H,3-4,10-15H2,1-2H3,(H,24,28,29)
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
864231#52306

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 395.499 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.693; 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 · 864398