Molecule card · MolClass #42068

843513

843513: 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: 843513Mitochondrial Fusion · compound_name
MolClass ID: 42068
InChIKey: NABPCWWFJWVZCG-UHFFFAOYSA-N
Canonical SMILES: CCNC(=O)Nc2cc3nc(C)n(Cc1ccc(cc1)Br)c3(nc2(C))
Standard InChI: InChI=1S/C18H20BrN5O/c1-4-20-18(25)23-15-9-16-17(21-11(15)2)24(12(3)22-16)10-13-5-7-14(19)8-6-13/h5-9H,4,10H2,1-3H3,(H2,20,23,25)
Stored Murcko scaffold: n1cccc2ncn(c12)Cc3ccccc3

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.

49645326#30239
49643825#32250
49665618#34088
17408741#39487
4252222#45750

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 402.289 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.473; 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 · 843513