Molecule card · MolClass #4019

6807-96-1

6807-96-1: 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: 4019
InChIKey: SJNDYXPJRUTLNW-UHFFFAOYSA-N
Canonical SMILES: Oc1cc(O)c2C(=O)c3c(O)c5c(cc3(C(=O)c2(c1)))OC4OC=CC45
Standard InChI: InChI=1S/C18H10O7/c19-6-3-8-12(10(20)4-6)16(22)14-9(15(8)21)5-11-13(17(14)23)7-1-2-24-18(7)25-11/h1-5,7,18-20,23H
Stored Murcko scaffold: O1C=CC2c3cc4cc5ccccc5cc4cc3OC12

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 338.268 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.994; 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 · 6807-96-1