Molecule card · MolClass #23437

ZINC15067617

ZINC15067617: 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: ZINC15067617Metabolite Likeness · compound_name
MolClass ID: 23437
InChIKey: BJXXBNZGUQPQST-UHFFFAOYSA-O
Canonical SMILES: C=CCn1c(nnc1SCc2cccc(c2)Cl)C3CC[N+](CC3)Cc4cccc5nccnc45
Standard InChI: InChI=1S/C26H27ClN6S/c1-2-13-33-25(30-31-26(33)34-18-19-5-3-7-22(27)16-19)20-9-14-32(15-10-20)17-21-6-4-8-23-24(21)29-12-11-28-23/h2-8,11-12,16,20H,1,9-10,13-15,17-18H2/p+1
Stored Murcko scaffold: n1nc([nH]c1SCc2ccccc2)C3CC[NH+](Cc4cccc5nccnc54)CC3

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 492.061 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.573; 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 · ZINC15067617