Molecule card · MolClass #5511

549-38-2

549-38-2: 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: 5511
InChIKey: GRGSXXHCCGOGRX-UHFFFAOYSA-N
Canonical SMILES: CC4CCc1c4(ccc2c3ccccc3(ccc12))
Standard InChI: InChI=1S/C18H16/c1-12-6-8-16-14(12)10-11-17-15-5-3-2-4-13(15)7-9-18(16)17/h2-5,7,9-12H,6,8H2,1H3
Stored Murcko scaffold: c1ccc2c(c1)ccc3c2ccc4c3CCC4

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: 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: 232.32 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.951; 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 · 549-38-2