Molecule card · MolClass #23926

ZINC16035855

ZINC16035855: 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: ZINC16035855Metabolite Likeness · compound_name
MolClass ID: 23926
InChIKey: HSAWPLMZZCZALC-HBXQRRABSA-N
Canonical SMILES: CC45(CCC2C(CCC1=CC(O)CCC12(C=NO))C5(O)(CCC4(C=3COC(=O)C=3)))
Standard InChI: InChI=1S/C23H31NO5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24-28)23(21,27)9-6-17(21)14-10-20(26)29-12-14/h10-11,13,16-19,25,27-28H,2-9,12H2,1H3/b24-13+/t16-,17+,18-,19+,21+,22-,23-/m0/s1
Stored Murcko scaffold: O1[CH]C=C(C1)C2CCC3C2CCC4C5C(=CCCC5)CCC43

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 401.497 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.299; 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 · ZINC16035855