Molecule card · MolClass #4574

16310-69-3

16310-69-3: 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: 4574
InChIKey: ZLANIZQHCMOMHT-UHFFFAOYSA-N
Canonical SMILES: C1CCc4c(C1)ccc3cc5CCc2ccccc2c5(cc34)
Standard InChI: InChI=1S/C22H20/c1-3-7-19-15(5-1)9-11-17-13-18-12-10-16-6-2-4-8-20(16)22(18)14-21(17)19/h1,3,5,7,10,12-14H,2,4,6,8-9,11H2
Stored Murcko scaffold: c1ccc2c(c1)-c3cc4c(ccc5c4CCCC5)cc3CC2

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: 0; 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: 0 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 284.395 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.014; 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.

Toxicity Benchmark
Dataset #5 · 16310-69-3