Molecule card · MolClass #51114

17409149

17409149: 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: 17409149Mitochondrial Fusion · compound_name
MolClass ID: 51114
InChIKey: VEYZXKXNLRJVCK-RGEXLXHISA-N
Canonical SMILES: CC1CCN(CC1)S(=O)(=O)c2ccc(cc2)NN=C(C#N)C(N)=O
Standard InChI: InChI=1S/C15H19N5O3S/c1-11-6-8-20(9-7-11)24(22,23)13-4-2-12(3-5-13)18-19-14(10-16)15(17)21/h2-5,11,18H,6-9H2,1H3,(H2,17,21)/b19-14-
Stored Murcko scaffold: S(c1ccccc1)N2CCCCC2

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.

2999227#10239
1068611#10579
1068610#10580
772156#10706
1935161#17900
3711634#52279
DP 00325#80924
Cc1cc(Br)ccc1S(=O)(=O)N1CCCCC1#153371
[O-][N+](=O)c1ccc(cc1)S(=O)(=O)N1CCCCC1#155005

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 137.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 349.41 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.818; 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 · 17409149