Molecule card · MolClass #49569

24793709

24793709: 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: 24793709Mitochondrial Fusion · compound_name
MolClass ID: 49569
InChIKey: BQQJORNOPZACKC-UHFFFAOYSA-N
Canonical SMILES: COC(=O)Cc1ccc(cc1)NC(NCCSc2ccc(C)cc2)=S
Standard InChI: InChI=1S/C19H22N2O2S2/c1-14-3-9-17(10-4-14)25-12-11-20-19(24)21-16-7-5-15(6-8-16)13-18(22)23-2/h3-10H,11-13H2,1-2H3,(H2,20,21,24)
Stored Murcko scaffold: S(c1ccccc1)CCN[CH]Nc2ccccc2

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.

22416008#49856
22415427#49874
22415423#49875
17505546#50691
24784745#50736
17432169#50815
24790601#50895
17412312#51013
24783132#51284
14736500#51567
14735134#51597
14733692#51636
22415671#52557
22415955#52558
17432557#52565
22415462#52571
24790600#52572

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 374.523 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.365; 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 · 24793709