Molecule card · MolClass #2960

6795-16-0

6795-16-0: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 2960
InChIKey: RHGQIWVTIHZRLI-UHFFFAOYSA-N
Canonical SMILES: COc3cc2OC1OCCC1c2c4Oc5cccc(O)c5(C(=O)c34)
Standard InChI: InChI=1S/C18H14O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-4,7-8,18-19H,5-6H2,1H3
Stored Murcko scaffold: O1c2ccccc2[CH]c3ccc4OC5OCCC5c4c13

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 326.301 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.307; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Toxicity Benchmark
Dataset #5 · 6795-16-0