Molecule card · MolClass #12860

1916133

1916133: 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: 12860
InChIKey: BLLWTTRFRPIAAV-UHFFFAOYSA-N
Canonical SMILES: OCCN1CCOCCOCCN(CCO)CCOCCOCC1
Standard InChI: InChI=1S/C16H34N2O6/c19-7-1-17-3-9-21-13-15-23-11-5-18(2-8-20)6-12-24-16-14-22-10-4-17/h19-20H,1-16H2
Stored Murcko scaffold: O1CCOCCNCCOCCOCCNCC1

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 350.452 g/mol; CDK 2.12 · 2026-08-19
XLogP: -2.472; 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.

Xenopus Actin Polymerization
Dataset #12 · 1916133