Molecule card · MolClass #11681

2021935

2021935: 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: 11681
InChIKey: MXHJOUHOTHDBGI-CBGDNZLLSA-N
Canonical SMILES: CCOC1OC(=CC(C(C)C)C1(CCCO))C(=O)NCCCN2CCCC2(=O)
Standard InChI: InChI=1S/C21H36N2O5/c1-4-27-21-16(8-6-13-24)17(15(2)3)14-18(28-21)20(26)22-10-7-12-23-11-5-9-19(23)25/h14-17,21,24H,4-13H2,1-3H3,(H,22,26)/t16-,17-,21-/m1/s1
Stored Murcko scaffold: O1C([CH]NCCCN2[CH]CCC2)=CCCC1

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.

2020585#11676

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 396.522 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.38; 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 · 2021935