Molecule card · MolClass #2664

129812-29-9

129812-29-9: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 2664
InChIKey: UCTOINLBOYUDMS-UHFFFAOYSA-N
Canonical SMILES: CC34(OOC4(C)(c2c(ccc1ccccc12)O3))
Standard InChI: InChI=1S/C14H12O3/c1-13-12-10-6-4-3-5-9(10)7-8-11(12)15-14(13,2)17-16-13/h3-8H,1-2H3
Stored Murcko scaffold: O1OC2c3c(OC12)ccc4ccccc43

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: 2; 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: 27.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 228.244 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.421; 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 · 129812-29-9