Molecule card · MolClass #11582

2020910

2020910: 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: 11582
InChIKey: GOCMVEOMKMELME-DJRZPZLQSA-N
Canonical SMILES: Cc1cc(ccc1N2C(=O)c3ccc(cc3(C2(=O)))Cl)NC(=O)C5=CC(CC(OCc4ccc(CO)cc4)O5)c6cccc7c8ccccc8(Cc67)
Standard InChI: InChI=1S/C42H33ClN2O6/c1-24-17-30(14-16-37(24)45-41(48)34-15-13-29(43)21-36(34)42(45)49)44-40(47)38-19-28(20-39(51-38)50-23-26-11-9-25(22-46)10-12-26)32-7-4-8-33-31-6-3-2-5-27(31)18-35(32)33/h2-17,19,21,28,39,46H,18,20,22-23H2,1H3,(H,44,47)/t28-,39+/m1/s1
Stored Murcko scaffold: O1C([CH]Nc2ccc(cc2)-n3cc4ccccc4c3)=CC(c5cccc6-c7ccccc7Cc65)CC1OCc8ccccc8

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 105.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 697.176 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.776; 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 · 2020910