Molecule card · MolClass #11576

2021702

2021702: 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: 11576
InChIKey: FGSDXWNHXVJLEZ-DXBVXKBHSA-N
Canonical SMILES: CCOC2OC(=CC(c1ccccc1)C2(CCOCCOCCO))C(=O)NCc3ccc(F)cc3
Standard InChI: InChI=1S/C27H34FNO6/c1-2-34-27-23(12-14-32-16-17-33-15-13-30)24(21-6-4-3-5-7-21)18-25(35-27)26(31)29-19-20-8-10-22(28)11-9-20/h3-11,18,23-24,27,30H,2,12-17,19H2,1H3,(H,29,31)/t23-,24+,27+/m1/s1
Stored Murcko scaffold: O1C([CH]NCc2ccccc2)=CC(c3ccccc3)CC1

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 487.561 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.73; 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 · 2021702