Molecule card · MolClass #11432

3107801

3107801: 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: 11432
InChIKey: BBNDVTCKAZNPCZ-VWEKAZOASA-N
Canonical SMILES: C=CCC(=O)OC2C(OC1OC(C)(C)OC12)C3COC(=O)CCC=CCCC(=O)O3
Standard InChI: InChI=1S/C21H28O9/c1-4-9-15(23)27-18-17(28-20-19(18)29-21(2,3)30-20)13-12-25-14(22)10-7-5-6-8-11-16(24)26-13/h4-6,13,17-20H,1,7-12H2,2-3H3/b6-5+/t13-,17?,18-,19?,20?/m0/s1
Stored Murcko scaffold: O1[CH]CCC=CCC[CH]OC(C1)C2OC3OCOC3C2

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: 9; 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: 106.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 424.442 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.082; 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 · 3107801