Molecule card · MolClass #11499

1952180

1952180: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 11499
InChIKey: KPMFSHXAFAYLNB-UHFFFAOYSA-N
Canonical SMILES: COc2cc3CN(C)C(COCc1ccccc1c3(cc2(OC)))CC4CCCCC4
Standard InChI: InChI=1S/C26H35NO3/c1-27-16-21-14-25(28-2)26(29-3)15-24(21)23-12-8-7-11-20(23)17-30-18-22(27)13-19-9-5-4-6-10-19/h7-8,11-12,14-15,19,22H,4-6,9-10,13,16-18H2,1-3H3
Stored Murcko scaffold: O1Cc2ccccc2-c3ccccc3CNC(C1)CC4CCCCC4

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 30.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 409.562 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.279; 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 · 1952180