Molecule card · MolClass #35999

24781690

24781690: 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: 24781690Mitochondrial Fusion · compound_name
MolClass ID: 35999
InChIKey: YVMXOIFUYWVMFN-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc(cc1)[N+]=4CC(O)(c2cccs2)N3CCCCC3=4
Standard InChI: InChI=1S/C19H23N2O2S/c1-2-23-16-10-8-15(9-11-16)20-14-19(22,17-6-5-13-24-17)21-12-4-3-7-18(20)21/h5-6,8-11,13,22H,2-4,7,12,14H2,1H3/q+1
Stored Murcko scaffold: s1cccc1C2N3C(=[N+](c4ccccc4)C2)CCCC3

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.

24784656#25893
24816424#35758
24789965#35858
24784875#35874

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 343.465 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.725; 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 · 24781690