Molecule card · MolClass #23645

ZINC08444404

ZINC08444404: 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: ZINC08444404Metabolite Likeness · compound_name
MolClass ID: 23645
InChIKey: NNMSVQNVNTXAFN-UHFFFAOYSA-O
Canonical SMILES: c1ccc(cc1)C(c2ccccc2)[N+]3CCN(CC3)c4nc(cs4)c6cccc5ccccc56
Standard InChI: InChI=1S/C30H27N3S/c1-3-11-24(12-4-1)29(25-13-5-2-6-14-25)32-18-20-33(21-19-32)30-31-28(22-34-30)27-17-9-15-23-10-7-8-16-26(23)27/h1-17,22,29H,18-21H2/p+1
Stored Murcko scaffold: n1c(scc1-c2cccc3ccccc32)N4CC[NH+](CC4)C(c5ccccc5)c6ccccc6

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 48.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 462.631 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.222; 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 · ZINC08444404