Molecule card · MolClass #38300

24791050

24791050: 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: 24791050Mitochondrial Fusion · compound_name
MolClass ID: 38300
InChIKey: ZJQIAXZESQBAFQ-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc(c1)Cc2c(C)nc(O)c(C#N)c2(C)
Standard InChI: InChI=1S/C16H16N2O/c1-10-5-4-6-13(7-10)8-14-11(2)15(9-17)16(19)18-12(14)3/h4-7H,8H2,1-3H3,(H,18,19)
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
4262189#38329
24818918#39296
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: 252.312 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.759; 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 · 24791050