Molecule card · MolClass #23877

ZINC01667788

ZINC01667788: 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: ZINC01667788Metabolite Likeness · compound_name
MolClass ID: 23877
InChIKey: WQVCTRZYMRKUBT-UHFFFAOYSA-N
Canonical SMILES: CC(C)C1CCC2(CC1)(CC[N+](C)(CCC[N+](C)(C)C)CC2)
Standard InChI: InChI=1S/C20H42N2/c1-18(2)19-8-10-20(11-9-19)12-16-22(6,17-13-20)15-7-14-21(3,4)5/h18-19H,7-17H2,1-6H3/q+2
Stored Murcko scaffold: C1CCC2(CC1)CC[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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 0 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 310.562 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.822; 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 · ZINC01667788