Molecule card · MolClass #23821

ZINC11632793

ZINC11632793: 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: ZINC11632793Metabolite Likeness · compound_name
MolClass ID: 23821
InChIKey: IJDBBBIXDIEIQS-DTORHVGOSA-O
Canonical SMILES: CC1C[N+]CC(C)N1c2cc(ccc2Cl)Cl
Standard InChI: InChI=1S/C12H16Cl2N2/c1-8-6-15-7-9(2)16(8)12-5-10(13)3-4-11(12)14/h3-5,8-9,15H,6-7H2,1-2H3/p+1/t8-,9+
Stored Murcko scaffold: c1ccc(cc1)N2CC[NH2+]CC2

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.

LOPAC 00187#352
[IH-].C[N+]1(C)CCN(CC1)c1ccccc1#153673

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 19.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 260.183 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.031; 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 · ZINC11632793