Molecule card · MolClass #11660

2022441

2022441: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 11660
InChIKey: IKHNFNXXGDAMPZ-BZNBAONSSA-N
Canonical SMILES: CCOC1OC(=CC(C1(CCOCCOCCO))C3C(C)N(C)N(c2ccccc2)C3(=O))C(=O)NCc4ccccc4
Standard InChI: InChI=1S/C32H41N3O7/c1-4-41-32-26(15-17-39-19-20-40-18-16-36)27(21-28(42-32)30(37)33-22-24-11-7-5-8-12-24)29-23(2)34(3)35(31(29)38)25-13-9-6-10-14-25/h5-14,21,26-27,32,36H,4,15-20,22H2,1-3H3,(H,33,37)/t26-,27+,32-/m1/s1
Stored Murcko scaffold: O1C([CH]NCc2ccccc2)=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.

2020821#11668

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 103.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 579.685 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.724; 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 · 2022441