Molecule card · MolClass #11557

1952123

1952123: 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: 11557
InChIKey: MOVVNSXLIURYAH-LPSZBXSBSA-N
Canonical SMILES: O=C(NC(O)C(=O)OCCC=CCCOC(=O)C(O)NC(=O)OCC2c3ccccc3(c1ccccc12))OCC5c6ccccc6(c4ccccc45)
Standard InChI: InChI=1S/C40H38N2O10/c43-35(41-39(47)51-23-33-29-17-7-3-13-25(29)26-14-4-8-18-30(26)33)37(45)49-21-11-1-2-12-22-50-38(46)36(44)42-40(48)52-24-34-31-19-9-5-15-27(31)28-16-6-10-20-32(28)34/h1-10,13-20,33-36,43-44H,11-12,21-24H2,(H,41,47)(H,42,48)/b2-1+/t35-,36-/m0/s1
Stored Murcko scaffold: O([CH]NC[CH]OCCC=CCCO[CH]CN[CH]OCC1c2ccccc2-c3ccccc31)CC4c5ccccc5-c6ccccc64

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: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 20; CDK 2.12 · 2026-08-19
Topological polar surface area: 169.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 706.739 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.488; 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 · 1952123