Molecule card · MolClass #3238

131841-09-3

131841-09-3: 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: 3238
InChIKey: IDQWKMZMFQJGHV-UHFFFAOYSA-N
Canonical SMILES: COCCOCCOP1(NP(NP(N1)(OCCOCCOC)OCCOCCOC)(OCCOCCOC)OCCOCCOC)OCCOCCOC
Standard InChI: InChI=1S/C30H72N3O18P3/c1-34-7-13-40-19-25-46-52(47-26-20-41-14-8-35-2)31-53(48-27-21-42-15-9-36-3,49-28-22-43-16-10-37-4)33-54(32-52,50-29-23-44-17-11-38-5)51-30-24-45-18-12-39-6/h31-33,52-54H,7-30H2,1-6H3
Stored Murcko scaffold: N1PNPNP1

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.

6607-30-3#2564
1635-63-8#5306

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 21; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 42; CDK 2.12 · 2026-08-19
Topological polar surface area: 202.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 855.824 g/mol; CDK 2.12 · 2026-08-19
XLogP: -3.645; 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 · 131841-09-3