Molecule card · MolClass #11437

1952041

1952041: 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: 11437
InChIKey: LIDULXURYQTOAB-NKUJMIGRSA-N
Canonical SMILES: CC3(C)(OC4C(OCc1ccc(cc1)[N+](=O)[O-])OC(C2COC(=O)CCC=CCCC(=O)O2)C4(O3))
Standard InChI: InChI=1S/C24H29NO10/c1-24(2)34-21-20(17-14-30-18(26)7-5-3-4-6-8-19(27)32-17)33-23(22(21)35-24)31-13-15-9-11-16(12-10-15)25(28)29/h3-4,9-12,17,20-23H,5-8,13-14H2,1-2H3/b4-3-/t17-,20?,21-,22-,23-/m0/s1
Stored Murcko scaffold: O1[CH]CCC=CCC[CH]OC(C1)C2OC(OCc3ccccc3)C4OCOC42

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 132.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 491.489 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.306; 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 · 1952041