Structure of molecule 3957

Molecule card · MolClass #3957

23537-16-8

23537-16-8: 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

MolClass ID
3957
InChIKey
QFDPVUTXKUGISP-UHFFFAOYSA-N
Canonical SMILES
Cc5cc(O)c6C(O)=C7C(=O)C2C(O)C8C3C(O)C(C(=O)C1=C(O)c4c(O)cc(C)cc4(C(=O)C123))C78(C(=O)c6(c5))
Standard InChI
InChI=1S/C30H22O10/c1-7-3-9-13(11(31)5-7)21(33)17-25(37)20-23(35)15-16-24(36)19(29(15,17)27(9)39)26(38)18-22(34)14-10(28(40)30(16,18)20)4-8(2)6-12(14)32/h3-6,15-16,19-20,23-24,31-36H,1-2H3
Stored Murcko scaffold
c1ccc2[CH]C34C(=Cc2c1)[CH]C5CC4C6CC3[CH]C7=Cc8ccccc8[CH]C756

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
10
CDK 2.12 · 2026-08-19
Hydrogen bond donors
6
CDK 2.12 · 2026-08-19
Rotatable bonds
0
CDK 2.12 · 2026-08-19
Topological polar surface area
189.66 Ų
CDK 2.12 · 2026-08-19
Molecular weight
542.491 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.546
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.

  • Toxicity Benchmark

    Dataset #5 · 23537-16-8