Molecule card · MolClass #48117

24828102

24828102: 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: 24828102Mitochondrial Fusion · compound_name
MolClass ID: 48117
InChIKey: KTNSZBJIQMJEGJ-UHFFFAOYSA-N
Canonical SMILES: CCC(c2nnc(n2(c1ccccc1))SCC(=O)Nc3cccnc3Cl)N(C)C
Standard InChI: InChI=1S/C20H23ClN6OS/c1-4-16(26(2)3)19-24-25-20(27(19)14-9-6-5-7-10-14)29-13-17(28)23-15-11-8-12-22-18(15)21/h5-12,16H,4,13H2,1-3H3,(H,23,28)
Stored Murcko scaffold: n1nc(SC[CH]Nc2cnccc2)n(c1)-c3ccccc3

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.

24827635#32833
24827903#43517

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 430.956 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.248; 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 · 24828102