Molecule card · MolClass #6578

641-38-3

641-38-3: 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: 6578
InChIKey: CEBXXEKPIIDJHL-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(O)cc2OC(=O)c3c(O)cc(O)cc3(c12)
Standard InChI: InChI=1S/C14H10O5/c1-6-2-7(15)5-11-12(6)9-3-8(16)4-10(17)13(9)14(18)19-11/h2-5,15-17H,1H3
Stored Murcko scaffold: O1[CH]c2ccccc2-c3ccccc13

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.

23452-05-3#6970
51640-90-5#7594
6623-66-1#8623
6638-64-8#8645
1197081#16126
24797788#29451
26664643#30526
24840660#33501
22416848#39627

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 86.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 258.227 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.661; 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 · 641-38-3
Ames Categorization
Dataset #6 · 641-38-3