Molecule card · MolClass #38985

24804255

24804255: 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: 24804255Mitochondrial Fusion · compound_name
MolClass ID: 38985
InChIKey: MCDBUIVEIPRNIN-UHFFFAOYSA-N
Canonical SMILES: CC1(C)(CC(O)=C3C(C1)=Nc4ccccc4(NC3(c2cccs2)))
Standard InChI: InChI=1S/C19H20N2OS/c1-19(2)10-14-17(15(22)11-19)18(16-8-5-9-23-16)21-13-7-4-3-6-12(13)20-14/h3-9,18,21-22H,10-11H2,1-2H3
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
24805355#36573

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 324.442 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.879; 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 · 24804255