Molecule card · MolClass #11664

2021587

2021587: 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: 11664
InChIKey: MNSBHICZZULRJA-BQUQFXLMSA-N
Canonical SMILES: CCOC1OC(=CC(C1(CCCO))c2cn(C(C)=O)c3ccccc23)C(=O)N4CCC6(CC4)(C(=O)NCN6(c5ccccc5))
Standard InChI: InChI=1S/C34H40N4O6/c1-3-43-32-26(13-9-19-39)27(28-21-37(23(2)40)29-14-8-7-12-25(28)29)20-30(44-32)31(41)36-17-15-34(16-18-36)33(42)35-22-38(34)24-10-5-4-6-11-24/h4-8,10-12,14,20-21,26-27,32,39H,3,9,13,15-19,22H2,1-2H3,(H,35,42)/t26-,27-,32+/m1/s1
Stored Murcko scaffold: O1C([CH]N2CCC3([CH]NCN3c4ccccc4)CC2)=CC(c5c[nH]c6ccccc65)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: 9; 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: 113.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 600.706 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.433; 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 · 2021587