Molecule card · MolClass #36573

24805355

24805355: 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: 24805355Mitochondrial Fusion · compound_name
MolClass ID: 36573
InChIKey: JCYBJFBDNUIFMQ-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C3C(C)CC2=Nc4ccccc4(NC(c1ccc(C)s1)C2=C3(O))
Standard InChI: InChI=1S/C21H22N2O3S/c1-11-10-15-18(20(24)17(11)21(25)26-3)19(16-9-8-12(2)27-16)23-14-7-5-4-6-13(14)22-15/h4-9,11,17,19,23-24H,10H2,1-3H3
Stored Murcko scaffold: N=1c2ccccc2NC(c3sccc3)C4=CCCCC14

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.

24821237#27266
22415553#36097
24804255#38985

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 382.478 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.036; 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 · 24805355