Molecule card · MolClass #2607

55898-15-2

55898-15-2: 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: 2607
InChIKey: WJGFWJOXVNVISL-UHFFFAOYSA-N
Canonical SMILES: COc2cc3CCN(C)c4cc1cc5OCOc5(cc1c(c2(OC))c34)
Standard InChI: InChI=1S/C20H19NO4/c1-21-5-4-11-7-17(22-2)20(23-3)19-13-9-16-15(24-10-25-16)8-12(13)6-14(21)18(11)19/h6-9H,4-5,10H2,1-3H3
Stored Murcko scaffold: O1c2cc3cc4NCCc5cccc(c3cc2OC1)c45

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 40.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 337.37 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.048; 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 · 55898-15-2