Structure of molecule 23545

Molecule card · MolClass #23545

ZINC05003385

ZINC05003385: 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

Imported compound names
ZINC05003385Metabolite Likeness · compound_name
MolClass ID
23545
InChIKey
AFBPXWUCOGYWBU-BRSBDYLESA-N
Canonical SMILES
CC(C)C2CCC(C)CC2(OCC(O)C[N+]1(C)(CCOCC1))
Standard InChI
InChI=1S/C18H36NO3/c1-14(2)17-6-5-15(3)11-18(17)22-13-16(20)12-19(4)7-9-21-10-8-19/h14-18,20H,5-13H2,1-4H3/q+1/t15-,16-,17-,18-/m1/s1
Stored Murcko scaffold
O1CC[NH+](CC1)CCCOC2CCCCC2

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
6
CDK 2.12 · 2026-08-19
Topological polar surface area
38.69 Ų
CDK 2.12 · 2026-08-19
Molecular weight
314.484 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.32
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.

  • Metabolite Likeness

    Dataset #15 · ZINC05003385