Molecule card · MolClass #23510

ZINC15065279

ZINC15065279: 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: ZINC15065279Metabolite Likeness · compound_name
MolClass ID: 23510
InChIKey: JAGMYHSSYJFMMU-WFGSETELSA-O
Canonical SMILES: CC(C)N1CCC(CC1)N2CC[N+](CC2(CCO))C5C3CC4CC(C3)CC5(C4)
Standard InChI: InChI=1S/C24H43N3O/c1-17(2)25-6-3-22(4-7-25)27-9-8-26(16-23(27)5-10-28)24-20-12-18-11-19(14-20)15-21(24)13-18/h17-24,28H,3-16H2,1-2H3/p+1/t18?,19?,20?,21?,23-,24?/m0/s1
Stored Murcko scaffold: N1CCC(N2CC[NH+](CC2)C3C4CC5CC(C4)CC3C5)CC1

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 31.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 390.627 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.27; 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.

Metabolite Likeness
Dataset #15 · ZINC15065279