Molecule card · MolClass #11639

2121681

2121681: 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: 11639
InChIKey: TWOWSRSKGJSZHZ-LWVOUPCSSA-N
Canonical SMILES: COc1ccc(cc1)CC4C(=O)NC(C)C(=O)N(C)C5C(O)c2ccc(cc2)Oc3cc(ccc3(O))CC(C(=O)NC(C)C(=O)NC(C)C(=O)N4(C))N(C)C5(=O)
Standard InChI: InChI=1S/C40H48N6O10/c1-21-35(49)42-22(2)38(52)44(4)29(18-24-8-13-27(55-7)14-9-24)37(51)43-23(3)39(53)46(6)33-34(48)26-11-15-28(16-12-26)56-32-20-25(10-17-31(32)47)19-30(36(50)41-21)45(5)40(33)54/h8-17,20-23,29-30,33-34,47-48H,18-19H2,1-7H3,(H,41,50)(H,42,49)(H,43,51)/t21-,22+,23+,29+,30-,33-,34+/m0/s1
Stored Murcko scaffold: [N]1[CH]CN[CH]C([N][CH]CN[CH]CN[CH]C2[N][CH]C1Cc3ccc(Oc4cccc(c4)C2)cc3)Cc5ccccc5

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: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 207.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 772.845 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.6; 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 · 2121681