Molecule card · MolClass #11671

2022995

2022995: 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: 11671
InChIKey: KMXTWBDSWVGWRY-JLELKNTQSA-N
Canonical SMILES: CCOC1OC(=CC(C1(CCOCCOCCO))C3C(C)N(C)N(c2ccccc2)C3(=O))C(=O)Nc4ccccc4(O)
Standard InChI: InChI=1S/C31H39N3O8/c1-4-41-31-23(14-16-39-18-19-40-17-15-35)24(20-27(42-31)29(37)32-25-12-8-9-13-26(25)36)28-21(2)33(3)34(30(28)38)22-10-6-5-7-11-22/h5-13,20,23-24,31,35-36H,4,14-19H2,1-3H3,(H,32,37)/t23-,24+,31-/m0/s1
Stored Murcko scaffold: O1C([CH]Nc2ccccc2)=CC(C3=CNN([CH]3)c4ccccc4)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.

2023534#11663

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 123.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 581.658 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.604; 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 · 2022995