Molecule card · MolClass #48626

4241729

4241729: 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: 4241729Mitochondrial Fusion · compound_name
MolClass ID: 48626
InChIKey: LAYCFTPJHQWFTE-UHFFFAOYSA-N
Canonical SMILES: CCOc4ccc(CCNC(=O)C1CCN(CC1)C3=NN2C(=O)C=C(C)N=C2S3)cc4(OCC)
Standard InChI: InChI=1S/C24H31N5O4S/c1-4-32-19-7-6-17(15-20(19)33-5-2)8-11-25-22(31)18-9-12-28(13-10-18)24-27-29-21(30)14-16(3)26-23(29)34-24/h6-7,14-15,18H,4-5,8-13H2,1-3H3,(H,25,31)
Stored Murcko scaffold: N=1C=C[CH]N2N=C(SC12)N3CCC([CH]NCCc4ccccc4)CC3

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.

4244985#44692
4246620#46359

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 121.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 485.601 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.917; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 4241729