Molecule card · MolClass #11575

2021613

2021613: 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: 11575
InChIKey: HXBDVQVVOQSBMO-CUXGESSCSA-N
Canonical SMILES: CCOC3OC(=CC(C1COc2ccccc2(C1(=O)))C3(CCCO))C(=O)Nc4ccc(cc4)c6nc5ccc(C)cc5s6
Standard InChI: InChI=1S/C34H32N2O6S/c1-3-40-34-23(8-6-16-37)25(26-19-41-28-9-5-4-7-24(28)31(26)38)18-29(42-34)32(39)35-22-13-11-21(12-14-22)33-36-27-15-10-20(2)17-30(27)43-33/h4-5,7,9-15,17-19,23,25,34,37H,3,6,8,16H2,1-2H3,(H,35,39)/t23-,25-,34+/m1/s1
Stored Murcko scaffold: n1c(sc2ccccc12)-c3ccc(cc3)N[CH]C=4OCCC(C4)C5=COc6ccccc6[CH]5

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 596.695 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.301; 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 · 2021613