Molecule card · MolClass #11665

2021650

2021650: 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: 11665
InChIKey: HBAJWISPDVVMHE-BQUQFXLMSA-N
Canonical SMILES: CCOC1OC(=CC(C1(CCCO))C3C(C)N(C)N(c2ccccc2)C3(=O))C(=O)N4CCOCCOCCOCCOCC4
Standard InChI: InChI=1S/C32H47N3O9/c1-4-43-32-26(11-8-14-36)27(29-24(2)33(3)35(31(29)38)25-9-6-5-7-10-25)23-28(44-32)30(37)34-12-15-39-17-19-41-21-22-42-20-18-40-16-13-34/h5-7,9-10,23,26-27,32,36H,4,8,11-22H2,1-3H3/t26-,27-,32+/m1/s1
Stored Murcko scaffold: O1C([CH]N2CCOCCOCCOCCOCC2)=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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 112.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 617.732 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.436; 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 · 2021650