Molecule card · MolClass #52328

863107

863107: 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: 863107Mitochondrial Fusion · compound_name
MolClass ID: 52328
InChIKey: KJTABBACNPGWOT-UHFFFAOYSA-N
Canonical SMILES: C=CCc2c(C)c(C#N)c3nc1ccccc1n3(c2(NCCN(C)C))
Standard InChI: InChI=1S/C20H23N5/c1-5-8-15-14(2)16(13-21)20-23-17-9-6-7-10-18(17)25(20)19(15)22-11-12-24(3)4/h5-7,9-10,22H,1,8,11-12H2,2-4H3
Stored Murcko scaffold: n1c2ccccc2n3ccccc13

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.

1584915#15622
17385901#27703
17514139#27943
17387078#29306
14742201#30885
14724166#31384
24783496#36671
17406728#38443
842258#42239
14743375#43619
14746210#44478
14743374#45633
17515486#45794
24814460#49312

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 56.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 333.431 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.757; 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 · 863107