Molecule card · MolClass #3715

5975-78-0

5975-78-0: 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: 3715
InChIKey: APJDQUGPCJRQRJ-UHFFFAOYSA-N
Canonical SMILES: CC1CCCC(=O)CCCCCc2cc(O)cc(O)c2(C(=O)O1)
Standard InChI: InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,20-21H,2-9H2,1H3
Stored Murcko scaffold: O1[CH]c2ccccc2CCCCC[CH]CCCC1

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.

49674227#31883
855681#40406

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 320.381 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.51; 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 · 5975-78-0