Molecule card · MolClass #40994

858994

858994: 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: 858994Mitochondrial Fusion · compound_name
MolClass ID: 40994
InChIKey: RGAYXBKAODFERC-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)CCc3c(C)c(C#N)c2nc1ccccc1n2c3n4ccnc4(C)
Standard InChI: InChI=1S/C22H21N5O2/c1-4-29-20(28)10-9-16-14(2)17(13-23)21-25-18-7-5-6-8-19(18)27(21)22(16)26-12-11-24-15(26)3/h5-8,11-12H,4,9-10H2,1-3H3
Stored Murcko scaffold: n1ccn(c1)-c2cccc3nc4ccccc4n32

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.

14741593#26711
863824#45342
858969#46652

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 387.435 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.562; 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 · 858994