Structure of molecule 3091

Molecule card · MolClass #3091

17924-92-4

17924-92-4: 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
3091
InChIKey
MBMQEIFVQACCCH-UHFFFAOYSA-N
Canonical SMILES
CC1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2(C(=O)O1)
Standard InChI
InChI=1S/C18H22O5/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/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3
Stored Murcko scaffold
O1[CH]c2ccccc2C=CCCC[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.

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 Ų
CDK 2.12 · 2026-08-19
Molecular weight
318.365 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.396
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 · 17924-92-4