Molecule card · MolClass #41231

14742342

14742342: 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: 14742342Mitochondrial Fusion · compound_name
MolClass ID: 41231
InChIKey: SQGQWUALLOIMST-UHFFFAOYSA-N
Canonical SMILES: CNC(N1CCN(CC1(C))c4c(F)cc3C(=O)C(=CN(C2CC2)c3c4(OC))C(=O)O)=S
Standard InChI: InChI=1S/C21H25FN4O4S/c1-11-9-24(6-7-25(11)21(31)23-2)17-15(22)8-13-16(19(17)30-3)26(12-4-5-12)10-14(18(13)27)20(28)29/h8,10-12H,4-7,9H2,1-3H3,(H,23,31)(H,28,29)
Stored Murcko scaffold: [N]1CCN(c2ccc3[CH]C=CN(c3c2)C4CC4)CC1

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 117.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 448.513 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.851; 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 · 14742342