Molecule card · MolClass #3135

2085-88-3

2085-88-3: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 3135
InChIKey: MRXPNWXSFCODDY-UHFFFAOYSA-N
Canonical SMILES: CC1(CO1)c2ccccc2
Standard InChI: InChI=1S/C9H10O/c1-9(7-10-9)8-5-3-2-4-6-8/h2-6H,7H2,1H3
Stored Murcko scaffold: O1CC1c2ccccc2

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 12.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 134.175 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.733; 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 · 2085-88-3
Ames Categorization
Dataset #6 · 2085-88-3