Molecule card · MolClass #11554

1952164

1952164: 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: 11554
InChIKey: PBCSZTCIOAKNOF-UHFFFAOYSA-N
Canonical SMILES: OC(=O)CCCc1ccc(cc1)C(=O)c2ccccc2(C(=O)O)
Standard InChI: InChI=1S/C18H16O5/c19-16(20)7-3-4-12-8-10-13(11-9-12)17(21)14-5-1-2-6-15(14)18(22)23/h1-2,5-6,8-11H,3-4,7H2,(H,19,20)(H,22,23)
Stored Murcko scaffold: c1ccc(cc1)[CH]c2ccccc2

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.

LOPAC 00410#434
LOPAC 00995#622
LOPAC 00631#965
Dioxybenzone#1960
Oxybenzone#2002
2,5-DIHYDROXY-3,4-DIMETHOXY-4'-ETHOXYBENZOPHENONE#2190
3-DESMETHYL-5-DESHYDROXYSCLEROIN#2300
3,4-DIDESMETHYL-5-DESHYDROXY-3'-ETHOXYSCLEROIN#2310
111753-73-2#2764
119-61-9#4713
42017-89-0#5220
72-55-9#5296
90-94-8#5715
2465-27-2#6268
NOCAS_M512#7294
134308-13-7#8588
22071-15-4#8687
3634810#12207
3635011#12208
1917063#12955

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 312.317 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.179; 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.

Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 1952164