Molecule card · MolClass #5867

80-56-8

80-56-8: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: HMDB06525Metabolite Likeness · compound_name
MolClass ID: 5867
InChIKey: GRWFGVWFFZKLTI-UHFFFAOYSA-N
Canonical SMILES: CC1=CCC2CC1C2(C)(C)
Standard InChI: InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3
Stored Murcko scaffold: C1=CC2CC(C1)C2

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.

1845-30-3#3782
1845-30-3#8697
80-56-8#8959
3214346#11712
ZINC08952439#23905
26657434#31622
22411184#49957
22406175#50142

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: 136.234 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.177; 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 · 80-56-8
Metabolite Likeness
Dataset #15 · HMDB06525