Molecule card · MolClass #5438

82298-37-1

82298-37-1: 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: 5438
InChIKey: PARRUFHTMWAUMD-UHFFFAOYSA-N
Canonical SMILES: O=C(O)C6OC(Oc5cccc1c5(cc2ccc3cccc4ccc1c2c34))C(O)C(O)C6(O)
Standard InChI: InChI=1S/C26H20O7/c27-21-22(28)24(25(30)31)33-26(23(21)29)32-18-6-2-5-15-16-10-9-13-4-1-3-12-7-8-14(11-17(15)18)20(16)19(12)13/h1-11,21-24,26-29H,(H,30,31)
Stored Murcko scaffold: O(c1cccc2c3ccc4cccc5ccc(cc12)c3c54)C6OCCCC6

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: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 444.434 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.857; 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 · 82298-37-1