Molecule card · MolClass #11573

1952277

1952277: 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: 11573
InChIKey: POWVJASFUMZIKY-UHFFFAOYSA-N
Canonical SMILES: C=CCC(CC=C)c1oc(nc1(C(=O)OC))C(NC(=O)CCc2cn(CC=C)c3ccccc23)C(C)C
Standard InChI: InChI=1S/C30H37N3O4/c1-7-12-21(13-8-2)28-27(30(35)36-6)32-29(37-28)26(20(4)5)31-25(34)17-16-22-19-33(18-9-3)24-15-11-10-14-23(22)24/h7-11,14-15,19-21,26H,1-3,12-13,16-18H2,4-6H3,(H,31,34)
Stored Murcko scaffold: n1ccoc1CN[CH]CCc2c[nH]c3ccccc32

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 503.634 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.173; 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 · 1952277