Molecule card · MolClass #11524

1952224

1952224: 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: 11524
InChIKey: RROLGQGYOWFUGD-UHFFFAOYSA-N
Canonical SMILES: O=C1CCc4cc(COC(=O)CCc3cc(COC(=O)CCc2cc(CO1)on2)on3)on4
Standard InChI: InChI=1S/C21H21N3O9/c25-19-4-1-13-7-16(31-22-13)10-29-20(26)5-2-15-9-18(33-24-15)12-30-21(27)6-3-14-8-17(11-28-19)32-23-14/h7-9H,1-6,10-12H2
Stored Murcko scaffold: n1oc2cc1CC[CH]OCc3onc(c3)CC[CH]OCc4onc(c4)CC[CH]OC2

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 156.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 459.407 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.68; 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 · 1952224