Molecule card · MolClass #6402

106871-13-0

106871-13-0: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 6402
InChIKey: SBZOGCANHKAYKV-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1N(CCCl)CCCl)C(O)(P(=O)(O)O)P(=O)(O)O
Standard InChI: InChI=1S/C12H19Cl2NO7P2/c1-9-2-3-10(8-11(9)15(6-4-13)7-5-14)12(16,23(17,18)19)24(20,21)22/h2-3,8,16H,4-7H2,1H3,(H2,17,18,19)(H2,20,21,22)
Stored Murcko scaffold: c1ccccc1

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 158.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 422.136 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.804; 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 · 106871-13-0
Ames Categorization
Dataset #6 · 106871-13-0