Molecule card · MolClass #14449

3188253

3188253: 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: 14449
InChIKey: WESHEFBBHBCMAQ-VXPUYCOJSA-N
Canonical SMILES: COP(=O)(N=C2CC(=CC(c1cccs1)N2(C))c3ccc(CO)cc3)OC
Standard InChI: InChI=1S/C19H23N2O4PS/c1-21-17(18-5-4-10-27-18)11-16(15-8-6-14(13-22)7-9-15)12-19(21)20-26(23,24-2)25-3/h4-11,17,22H,12-13H2,1-3H3/b20-19-
Stored Murcko scaffold: s1cccc1C2C=C(c3ccccc3)C[CH]N2

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 406.437 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.919; 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.

Auto-fluorescence Prediction
Dataset #13 · 3188253