Molecule card · MolClass #46878

862606

862606: 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: 862606Mitochondrial Fusion · compound_name
MolClass ID: 46878
InChIKey: XXTPJXYYTPGKMM-XYOKQWHBSA-N
Canonical SMILES: Cc1cccc(c1)Nc3nc2c(C(=O)N(C)C(=O)N2(C))n3(CC=C(C)Cl)
Standard InChI: InChI=1S/C18H20ClN5O2/c1-11-6-5-7-13(10-11)20-17-21-15-14(24(17)9-8-12(2)19)16(25)23(4)18(26)22(15)3/h5-8,10H,9H2,1-4H3,(H,20,21)/b12-8+
Stored Murcko scaffold: n1cnc2nc(Nc3ccccc3)[nH]c2c1

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.

846612#31828
858116#48706

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 373.837 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.163; 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 · 862606