Molecule card · MolClass #17086

1948777

1948777: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 17086
InChIKey: LAIKYDPRNRWNIO-XFXZXTDPSA-N
Canonical SMILES: COc3cccc(C=C2C(=O)N=C(N1CCOCC1)S2)c3(O)
Standard InChI: InChI=1S/C15H16N2O4S/c1-20-11-4-2-3-10(13(11)18)9-12-14(19)16-15(22-12)17-5-7-21-8-6-17/h2-4,9,18H,5-8H2,1H3/b12-9-
Stored Murcko scaffold: N=1[CH]C(SC1N2CCOCC2)=Cc3ccccc3

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 320.365 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.752; 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.

Auto-fluorescence Prediction
Dataset #13 · 1948777