Molecule card · MolClass #40718

17515022

17515022: 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: 17515022Mitochondrial Fusion · compound_name
MolClass ID: 40718
InChIKey: STJJLPVVUXNLCX-KGENOOAVSA-N
Canonical SMILES: CN1CCN(CC1)N=Cc3nc(c2ccc(cc2)Cl)n4ccccc34
Standard InChI: InChI=1S/C19H20ClN5/c1-23-10-12-24(13-11-23)21-14-17-18-4-2-3-9-25(18)19(22-17)15-5-7-16(20)8-6-15/h2-9,14H,10-13H2,1H3/b21-14+
Stored Murcko scaffold: N(=Cc1nc(-c2ccccc2)n3ccccc13)N4CCNCC4

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.

3118064#16410
17515266#28900
17514797#43005

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 36.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 353.849 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.614; 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 · 17515022