Molecule card · MolClass #43928

14740891

14740891: 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: 14740891Mitochondrial Fusion · compound_name
MolClass ID: 43928
InChIKey: HBTWSYXMVAJGBH-SRZZPIQSSA-N
Canonical SMILES: Fc1ccc(cc1)C=Nc3c(nc2n3(CCS2))c4ccc(F)cc4
Standard InChI: InChI=1S/C18H13F2N3S/c19-14-5-1-12(2-6-14)11-21-17-16(13-3-7-15(20)8-4-13)22-18-23(17)9-10-24-18/h1-8,11H,9-10H2/b21-11+
Stored Murcko scaffold: N(=Cc1ccccc1)c2c(nc3SCCn32)-c4ccccc4

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.

790545#10691
14724202#46863

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 341.379 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.855; 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 · 14740891