Structure of molecule 23639

Molecule card · MolClass #23639

ZINC06071506

ZINC06071506: 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
ZINC06071506Metabolite Likeness · compound_name
MolClass ID
23639
InChIKey
PLOSOTOGRJEVNA-GHTZIAJQSA-N
Canonical SMILES
Cc3ccc4cc2c(ccc1C=CC(O)C(O)c12)c5CCc3c45
Standard InChI
InChI=1S/C21H18O2/c1-11-2-3-13-10-17-15(16-8-7-14(11)19(13)16)6-4-12-5-9-18(22)21(23)20(12)17/h2-6,9-10,18,21-23H,7-8H2,1H3/t18-,21+/m0/s1
Stored Murcko scaffold
c1cc2cc3c(ccc4C=CCCc43)c5c2c(c1)CC5

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
0
CDK 2.12 · 2026-08-19
Topological polar surface area
40.46 Ų
CDK 2.12 · 2026-08-19
Molecular weight
302.367 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.72
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 · ZINC06071506