Molecule card · MolClass #40001

17514347

17514347: 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: 17514347Mitochondrial Fusion · compound_name
MolClass ID: 40001
InChIKey: NKTZTQXAXSFVDT-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(C)nc(n1)SCC2=CC(=O)C(=CO2)OC(=O)c3ccc(o3)Br
Standard InChI: InChI=1S/C17H13BrN2O5S/c1-9-5-10(2)20-17(19-9)26-8-11-6-12(21)14(7-23-11)25-16(22)13-3-4-15(18)24-13/h3-7H,8H2,1-2H3
Stored Murcko scaffold: n1cccnc1SCC=2OC=C(O[CH]c3occc3)[CH]C2

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.

24815628#33873
17514396#40690
17514338#41558

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 437.266 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.281; 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 · 17514347