Molecule card · MolClass #7014

56803-37-3

56803-37-3: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 7014
InChIKey: ULGAVXUJJBOWOD-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)c1ccc(cc1)OP(=O)(Oc2ccccc2)Oc3ccccc3
Standard InChI: InChI=1S/C22H23O4P/c1-22(2,3)18-14-16-21(17-15-18)26-27(23,24-19-10-6-4-7-11-19)25-20-12-8-5-9-13-20/h4-17H,1-3H3
Stored Murcko scaffold: O(c1ccccc1)P(Oc2ccccc2)Oc3ccccc3

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.

26444-49-5#3347
1330-78-5#4843
115-86-6#5009
25155-23-1#5568
101-02-0#5802
28108-99-8#6060
64532-97-4#6186
563-04-2#7410
78-30-8#8258
1330-78-5#8822
6529#11225

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 54.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 382.39 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.878; 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 · 56803-37-3