Molecule card · MolClass #23573

ZINC11700193

ZINC11700193: 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: ZINC11700193Metabolite Likeness · compound_name
MolClass ID: 23573
InChIKey: DIRPVRMYJKLQGY-SFHVURJKSA-P
Canonical SMILES: COc2ccc(CN1CCCCO1)c(c2)OCC(O)C[N+]3CC[N+](C)CC3
Standard InChI: InChI=1S/C20H33N3O4/c1-21-8-10-22(11-9-21)15-18(24)16-26-20-13-19(25-2)6-5-17(20)14-23-7-3-4-12-27-23/h5-6,13,18,24H,3-4,7-12,14-16H2,1-2H3/p+2/t18-/m0/s1
Stored Murcko scaffold: O(c1ccccc1CN2OCCCC2)CCC[NH+]3CC[NH2+]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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 60.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 381.51 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.322; 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 · ZINC11700193