Molecule card · MolClass #6060

28108-99-8

28108-99-8: 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: 6060
InChIKey: JUHFQCKQQLMGAB-UHFFFAOYSA-N
Canonical SMILES: CC(C)c1ccc(cc1)OP(=O)(Oc2ccccc2)Oc3ccccc3
Standard InChI: InChI=1S/C21H21O4P/c1-17(2)18-13-15-21(16-14-18)25-26(22,23-19-9-5-3-6-10-19)24-20-11-7-4-8-12-20/h3-17H,1-2H3
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
64532-97-4#6186
56803-37-3#7014
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: 368.364 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.466; 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 · 28108-99-8