Molecule card · MolClass #23544

ZINC02105302

ZINC02105302: 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: ZINC02105302Metabolite Likeness · compound_name
MolClass ID: 23544
InChIKey: RUZUDZSTUUEQRC-VHLTYPLESA-O
Canonical SMILES: CC1C[N+](CC(C)O1)CC4C(=O)OC35(C(CCC2(C)(OC23))C(C)CCC45)
Standard InChI: InChI=1S/C21H33NO4/c1-12-5-6-17-15(11-22-9-13(2)24-14(3)10-22)18(23)25-21(17)16(12)7-8-20(4)19(21)26-20/h12-17,19H,5-11H2,1-4H3/p+1/t12-,13-,14+,15+,16-,17+,19+,20+,21+/m0/s1
Stored Murcko scaffold: O1CC[NH+](CC1)CC2[CH]OC34C5OC5CCC4CCCC23

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 52.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 364.5 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.62; 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 · ZINC02105302