Molecule card · MolClass #3999

183249-39-0

183249-39-0: 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: 3999
InChIKey: GPGPWALCZNPBRH-UHFFFAOYSA-N
Canonical SMILES: O=C2CCc3c1CCCc1c4c5ccccc5(ccc4(c23))
Standard InChI: InChI=1S/C20H16O/c21-18-11-10-16-14-6-3-7-15(14)19-13-5-2-1-4-12(13)8-9-17(19)20(16)18/h1-2,4-5,8-9H,3,6-7,10-11H2
Stored Murcko scaffold: c1ccc2c(c1)ccc3c4[CH]CCc4c5c(c23)CCC5

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: 1; 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: 17.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 272.341 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5; 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 · 183249-39-0