Molecule card · MolClass #11320

1913313

1913313: 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: 11320
InChIKey: BAILKEIRZMRLMJ-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1(C))OC(=O)c2cc(cc(c2)C(C)(C)C)C(C)(C)C
Standard InChI: InChI=1S/C23H30O2/c1-15-9-10-20(11-16(15)2)25-21(24)17-12-18(22(3,4)5)14-19(13-17)23(6,7)8/h9-14H,1-8H3
Stored Murcko scaffold: O([CH]c1ccccc1)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.

acetylsalicylic_acid#1240
Acetylsalicylsalicylic acid#1562
EUGENYL BENZOATE#2178
FENAMISAL#2222
ACETAMINOSALOL#2224
DIFFRACTIC ACID#2335
5003-48-5#2736
118-55-8#3240
1379435#11252
1489837#11322
1008886#11324
745#19255
3358#21763
4204#22557
4822#23150
858691#47761
24783774#49763
BTB 05419#80325
BTB 05661#80327
[O-][N+](=O)c1cc(ccc1OC(=O)c1c(F)cccc1F)C(F)(F)F#154245

View all molecules with this scaffold →

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 26.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 338.484 g/mol; CDK 2.12 · 2026-08-19
XLogP: 8.004; 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 · 1913313