Molecule card · MolClass #23553

ZINC01336117

ZINC01336117: 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: ZINC01336117Metabolite Likeness · compound_name
MolClass ID: 23553
InChIKey: HOERYMIIMXODNO-HSZRJFAPSA-P
Canonical SMILES: C1CCC(C1)n6nnnc6(C(c2cccnc2)[N+]3CC[N+](CC3)Cc4ccc5OCOc5(c4))
Standard InChI: InChI=1S/C24H29N7O2/c1-2-6-20(5-1)31-24(26-27-28-31)23(19-4-3-9-25-15-19)30-12-10-29(11-13-30)16-18-7-8-21-22(14-18)33-17-32-21/h3-4,7-9,14-15,20,23H,1-2,5-6,10-13,16-17H2/p+2/t23-/m1/s1
Stored Murcko scaffold: n1nc(n(n1)C2CCCC2)C(c3cnccc3)[NH+]4CC[NH+](Cc5ccc6OCOc6c5)CC4

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 449.55 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.077; 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.

Metabolite Likeness
Dataset #15 · ZINC01336117