Molecule card · MolClass #47186

22415617

22415617: 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: 22415617Mitochondrial Fusion · compound_name
MolClass ID: 47186
InChIKey: QJLVSWMMXNBJGU-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C1C(NC(NC1(O)C(F)(F)F)=S)c2cccc(F)c2
Standard InChI: InChI=1S/C14H14F4N2O3S/c1-2-23-11(21)9-10(7-4-3-5-8(15)6-7)19-12(24)20-13(9,22)14(16,17)18/h3-6,9-10,22H,2H2,1H3,(H2,19,20,24)
Stored Murcko scaffold: c1ccc(cc1)C2N[CH]NCC2

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.

1370410#17307
7969737#31965
7970334#43502
4251217#43572
17412120#45015
7976475#45293
7971433#47448
4251825#47552
24826930#47580

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 366.333 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.214; 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 · 22415617