Molecule card · MolClass #7000

81593-13-7

81593-13-7: 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: 7000
InChIKey: FICMXWSWATXNGC-UHFFFAOYSA-N
Canonical SMILES: CCOP(=O)(OCC)N3C2c4ccccc4(c1ccccc1C23)
Standard InChI: InChI=1S/C18H20NO3P/c1-3-21-23(20,22-4-2)19-17-15-11-7-5-9-13(15)14-10-6-8-12-16(14)18(17)19/h5-12,17-18H,3-4H2,1-2H3
Stored Murcko scaffold: c1ccc2c(c1)-c3ccccc3C4NC24

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: 4; 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: 48.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 329.331 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.533; 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.

Toxicity Benchmark
Dataset #5 · 81593-13-7
Ames Categorization
Dataset #6 · 81593-13-7