Molecule card · MolClass #11686

2019635

2019635: 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: 11686
InChIKey: PTFKRZGMZGKCJS-DOTOQJQBSA-N
Canonical SMILES: COC(CN(C)C(=O)C1=CC(CC(OCCOCCO)O1)c2ccsc2)OC
Standard InChI: InChI=1S/C19H29NO7S/c1-20(12-18(23-2)24-3)19(22)16-10-15(14-4-9-28-13-14)11-17(27-16)26-8-7-25-6-5-21/h4,9-10,13,15,17-18,21H,5-8,11-12H2,1-3H3/t15-,17+/m0/s1
Stored Murcko scaffold: O1C=CC(c2cscc2)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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 114.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 415.503 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.397; 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 · 2019635