Molecule card · MolClass #52279

3711634

3711634: 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: 3711634Mitochondrial Fusion · compound_name
MolClass ID: 52279
InChIKey: YJJCBEDWBFANCM-CTDHQONLSA-N
Canonical SMILES: CC(=N)C(C#N)=C(O)COC(=O)c1cc(ccc1(C))S(=O)(=O)N2CCCCC2
Standard InChI: InChI=1S/C19H23N3O5S/c1-13-6-7-15(28(25,26)22-8-4-3-5-9-22)10-16(13)19(24)27-12-18(23)17(11-20)14(2)21/h6-7,10,21,23H,3-5,8-9,12H2,1-2H3/b18-17+,21-14?
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
17409149#51114
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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 139.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 405.47 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.229; 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 · 3711634