Molecule card · MolClass #11678

2023350

2023350: 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: 11678
InChIKey: PLFUDYDZZRSEMB-LDBJRWBKSA-N
Canonical SMILES: CCOC1OC(=CC(C1(CCOCCOCCO))c3cccc2c4ccccc4(Cc23))C(=O)N9CCc5cc(OC)c(cc5C9(CC6CC7c8cc(OC)c(cc8(CCN7(CC6(CC))))OC))OC
Standard InChI: InChI=1S/C56H70N2O10/c1-7-35-34-57-19-16-37-29-50(61-3)52(63-5)31-44(37)48(57)27-39(35)28-49-45-32-53(64-6)51(62-4)30-38(45)17-20-58(49)55(60)54-33-47(42-15-11-14-41-40-13-10-9-12-36(40)26-46(41)42)43(56(68-54)67-8-2)18-22-65-24-25-66-23-21-59/h9-15,29-33,35,39,43,47-49,56,59H,7-8,16-28,34H2,1-6H3/t35-,39+,43-,47+,48-,49+,56+/m0/s1
Stored Murcko scaffold: O1C([CH]N2CCc3ccccc3C2CC4CCN5CCc6ccccc6C5C4)=CC(c7cccc8-c9ccccc9Cc87)CC1

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 20; CDK 2.12 · 2026-08-19
Topological polar surface area: 117.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 931.165 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.415; 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.

Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 2023350