Molecule card · MolClass #23552

ZINC01346739

ZINC01346739: 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: ZINC01346739Metabolite Likeness · compound_name
MolClass ID: 23552
InChIKey: FQIDKPSCQYBSCJ-QLZFCUCYSA-N
Canonical SMILES: Cc1ccc(cc1)C6C2C=CC5(O2)(C6(C(=O)N(CC3CCCCC3)C5(C(=O)NC4CCCC4)))
Standard InChI: InChI=1S/C28H36N2O3/c1-18-11-13-20(14-12-18)23-22-15-16-28(33-22)24(23)27(32)30(17-19-7-3-2-4-8-19)25(28)26(31)29-21-9-5-6-10-21/h11-16,19,21-25H,2-10,17H2,1H3,(H,29,31)/t22-,23+,24+,25+,28+/m0/s1
Stored Murcko scaffold: O1C2C=CC13C([CH]NC4CCCC4)N([CH]C3C2c5ccccc5)CC6CCCCC6

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 448.598 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.379; 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 · ZINC01346739