Molecule card · MolClass #49568

24793907

24793907: 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: 24793907Mitochondrial Fusion · compound_name
MolClass ID: 49568
InChIKey: PVRMECHXTNURKJ-UHFFFAOYSA-N
Canonical SMILES: CCCCc1ccc(cc1)NC(NCc2cccc(c2)OC)=S
Standard InChI: InChI=1S/C19H24N2OS/c1-3-4-6-15-9-11-17(12-10-15)21-19(23)20-14-16-7-5-8-18(13-16)22-2/h5,7-13H,3-4,6,14H2,1-2H3,(H2,20,21,23)
Stored Murcko scaffold: c1ccc(cc1)N[CH]NCc2ccccc2

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.

N-benzyl-N'-(3,4-dichlorophenyl)thiourea#2362
22415894#34793
24839238#49050
24834524#49326
24796967#49488
24796848#49489
24835343#49495
24793378#49566
24793507#49589
24791184#49612
24828381#49792
22415750#49862
24780960#49942
22410323#49953
22410081#49984
17516364#50346
17506416#50666
17387327#52549
S 03789#81233

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 328.473 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.355; 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 · 24793907