Molecule card · MolClass #8258

78-30-8

78-30-8: 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: 8258
InChIKey: YSMRWXYRXBRSND-UHFFFAOYSA-N
Canonical SMILES: Cc3ccccc3(OP(=O)(Oc1ccccc1(C))Oc2ccccc2(C))
Standard InChI: InChI=1S/C21H21O4P/c1-16-10-4-7-13-19(16)23-26(22,24-20-14-8-5-11-17(20)2)25-21-15-9-6-12-18(21)3/h4-15H,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
56803-37-3#7014
563-04-2#7410
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: 6; 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: 5.739; 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.

Ames Categorization
Dataset #6 · 78-30-8