Molecule card · MolClass #39296

24818918

24818918: 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: 24818918Mitochondrial Fusion · compound_name
MolClass ID: 39296
InChIKey: HLAWLTIZZHWOLT-UHFFFAOYSA-N
Canonical SMILES: Cc2nc(O)c(C#N)c(C)c2(Cc1ccc(cc1Cl)Cl)
Standard InChI: InChI=1S/C15H12Cl2N2O/c1-8-12(9(2)19-15(20)13(8)7-18)5-10-3-4-11(16)6-14(10)17/h3-4,6H,5H2,1-2H3,(H,19,20)
Stored Murcko scaffold: n1cccc(c1)Cc2ccccc2

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.

49649014#31567
24818950#37267
17409612#37282
24791050#38300
4262189#38329
22404088#48473
[O-][N+](=O)c1cc(C)c(c(C(C)c2ccc(C)nc2)c1C)[N+]([O-])=O#152501

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 56.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 307.175 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.566; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 24818918