Structure of molecule 5157

Molecule card · MolClass #5157

116-71-2

116-71-2: 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
5157
InChIKey
YKSGNOMLAIJTLT-UHFFFAOYSA-N
Canonical SMILES
O=C2c1ccccc1c3ccc5c6ccc8c9ccccc9(C(=O)c7ccc(c4ccc2c3c45)c6c78)
Standard InChI
InChI=1S/C34H16O2/c35-33-25-7-3-1-5-17(25)19-9-11-21-22-12-10-20-18-6-2-4-8-26(18)34(36)28-16-14-24(30(22)32(20)28)23-13-15-27(33)31(19)29(21)23/h1-16H
Stored Murcko scaffold
c1ccc2c(c1)cc3ccc4c5ccc6cc7ccccc7c8ccc(c9ccc2c3c49)c5c68

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
0
CDK 2.12 · 2026-08-19
Topological polar surface area
34.14 Ų
CDK 2.12 · 2026-08-19
Molecular weight
456.491 g/mol
CDK 2.12 · 2026-08-19
XLogP
9.356
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 · 116-71-2