Molecule card · MolClass #23468

ZINC05664007

ZINC05664007: 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: ZINC05664007Metabolite Likeness · compound_name
MolClass ID: 23468
InChIKey: HFYYIYVYBXADGP-OAHLLOKOSA-N
Canonical SMILES: CC(C)NC(=O)OCc2c(COC(=O)NC(C)C)c(c1ccc(c(c1)Cl)Cl)n3CC(O)Cc23
Standard InChI: InChI=1S/C23H29Cl2N3O5/c1-12(2)26-22(30)32-10-16-17(11-33-23(31)27-13(3)4)21(28-9-15(29)8-20(16)28)14-5-6-18(24)19(25)7-14/h5-7,12-13,15,29H,8-11H2,1-4H3,(H,26,30)(H,27,31)/t15-/m1/s1
Stored Murcko scaffold: c1ccc(cc1)-c2ccc3n2CCC3

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.

49666087#30857
17409625#37371
17409548#37825
17409337#38550

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 498.4 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.318; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Metabolite Likeness
Dataset #15 · ZINC05664007