Molecule card · MolClass #8996

27046-19-1

27046-19-1: 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: 8996
InChIKey: DOAYEPYJDLRAPX-UHFFFAOYSA-N
Canonical SMILES: O=C1COP(=O)(OC1)N(CCCl)CCCl
Standard InChI: InChI=1S/C7H12Cl2NO4P/c8-1-3-10(4-2-9)15(12)13-5-7(11)6-14-15/h1-6H2
Stored Murcko scaffold: O1POC[CH]C1

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 276.054 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.008; 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.

Ames Categorization
Dataset #6 · 27046-19-1