Molecule card · MolClass #37439

24814417

24814417: 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: 24814417Mitochondrial Fusion · compound_name
MolClass ID: 37439
InChIKey: WAKDDRMSVXHWSO-UHFFFAOYSA-N
Canonical SMILES: Cc4cc(C)n(CC(=O)NC2C(=O)N3C(C(=O)O)=C(CSc1nnc(C)s1)CSC23)n4
Standard InChI: InChI=1S/C18H20N6O4S3/c1-8-4-9(2)23(22-8)5-12(25)19-13-15(26)24-14(17(27)28)11(6-29-16(13)24)7-30-18-21-20-10(3)31-18/h4,13,16H,5-7H2,1-3H3,(H,19,25)(H,27,28)
Stored Murcko scaffold: n1nc(sc1)SCC2=CN3[CH]C(N[CH]Cn4nccc4)C3SC2

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.

24790044#30340
24822695#36445
24790018#37742

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 209.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 480.588 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.083; 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 · 24814417