Molecule card · MolClass #11407

1951998

1951998: 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: 11407
InChIKey: QSWCVWBVTMMQHG-VRLPGXSVSA-N
Canonical SMILES: CCOC(=O)C1CC=CCC(C(=O)OCC)C(=O)OC2C3OC(OCC3(OC(OC)C2(OC1(=O))))c4ccccc4
Standard InChI: InChI=1S/C28H34O12/c1-4-34-23(29)17-13-9-10-14-18(24(30)35-5-2)26(32)39-22-21(38-25(17)31)20-19(37-28(22)33-3)15-36-27(40-20)16-11-7-6-8-12-16/h6-12,17-22,27-28H,4-5,13-15H2,1-3H3/b10-9-/t17-,18-,19-,20-,21+,22-,27?,28+/m1/s1
Stored Murcko scaffold: O1[CH]CCC=CCC[CH]OC2C1COC3COC(OC32)c4ccccc4

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.

1951989#11403
1951991#11404
1951993#11405
3107795#11422

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 142.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 562.563 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.56; 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 · 1951998