Molecule card · MolClass #46652

858969

858969: 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: 858969Mitochondrial Fusion · compound_name
MolClass ID: 46652
InChIKey: MILSHXPZOUEDLG-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)CCc3c(C)c(C#N)c2nc1ccccc1n2c3n4ccnc4
Standard InChI: InChI=1S/C21H19N5O2/c1-3-28-19(27)9-8-15-14(2)16(12-22)20-24-17-6-4-5-7-18(17)26(20)21(15)25-11-10-23-13-25/h4-7,10-11,13H,3,8-9H2,1-2H3
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
858994#40994
863824#45342

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: 373.409 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.326; 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 · 858969