Molecule card · MolClass #50824

17432044

17432044: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 17432044Mitochondrial Fusion · compound_name
MolClass ID: 50824
InChIKey: DRDNAUIXNRGAKW-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)N4C=2CCCCC=2C(N=C4(c3ccc(cc3)Br))=S
Standard InChI: InChI=1S/C21H19BrN2OS/c1-25-17-12-10-16(11-13-17)24-19-5-3-2-4-18(19)21(26)23-20(24)14-6-8-15(22)9-7-14/h6-13H,2-5H2,1H3
Stored Murcko scaffold: N=1[CH]C2=C(N(c3ccccc3)C1c4ccccc4)CCCC2

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.

COc1ccc(cc1)C1=NC(=S)C2CCCCC=2N1c1ccc(cc1)N(C)C#151054

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 56.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 427.359 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.563; 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 · 17432044