Molecule card · MolClass #23875

ZINC12758546

ZINC12758546: 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: ZINC12758546Metabolite Likeness · compound_name
MolClass ID: 23875
InChIKey: RDLPWQIOKRQVNF-DEOSSOPVSA-P
Canonical SMILES: COCC[N+](Cc1cccc(c1)n2cccn2)CC3CCC[N+](C3)C4Cc5ccccc5(C4)
Standard InChI: InChI=1S/C28H36N4O/c1-33-16-15-30(20-23-7-4-11-27(17-23)32-14-6-12-29-32)21-24-8-5-13-31(22-24)28-18-25-9-2-3-10-26(25)19-28/h2-4,6-7,9-12,14,17,24,28H,5,8,13,15-16,18-22H2,1H3/p+2/t24-/m0/s1
Stored Murcko scaffold: n1cccn1-c2cccc(c2)C[NH2+]CC3CCC[NH+](C3)C4Cc5ccccc5C4

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 35.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 446.629 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.748; 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 · ZINC12758546