Molecule card · MolClass #23778

ZINC14851503

ZINC14851503: 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: ZINC14851503Metabolite Likeness · compound_name
MolClass ID: 23778
InChIKey: YXXJZDHHJXYRMR-QSDOIXJLSA-M
Canonical SMILES: CC5CCC1C(C)(C)C(O)CCC1(C)C25(Cc3c(O)c4CN(CCCCC(=O)[O-])C(=O)c4(cc3(O2)))
Standard InChI: InChI=1S/C28H39NO6/c1-16-8-9-21-26(2,3)22(30)10-11-27(21,4)28(16)14-18-20(35-28)13-17-19(24(18)33)15-29(25(17)34)12-6-5-7-23(31)32/h13,16,21-22,30,33H,5-12,14-15H2,1-4H3,(H,31,32)/p-1/t16-,21-,22+,27-,28-/m1/s1
Stored Murcko scaffold: [N]1[CH]c2cc3OC4(Cc3cc2C1)CCCC5CCCCC54

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 484.605 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.533; 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 · ZINC14851503