Molecule card · MolClass #11520

1952216

1952216: 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: 11520
InChIKey: XIOOYXDLRLDMFA-QHCPKHFHSA-N
Canonical SMILES: COc2cc3CN(C)C(COCc1ccccc1c3(cc2(OC)))c4ccccc4
Standard InChI: InChI=1S/C25H27NO3/c1-26-15-20-13-24(27-2)25(28-3)14-22(20)21-12-8-7-11-19(21)16-29-17-23(26)18-9-5-4-6-10-18/h4-14,23H,15-17H2,1-3H3/t23-/m0/s1
Stored Murcko scaffold: O1Cc2ccccc2-c3ccccc3CNC(c4ccccc4)C1

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 30.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 389.488 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.426; 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 · 1952216