Molecule card · MolClass #16011

1948758

1948758: 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: 16011
InChIKey: YLJGBPSOAPPARL-LCYFTJDESA-N
Canonical SMILES: CC1CCN(CC1)C3=NC(=O)C(=Cc2ccc(C)o2)S3
Standard InChI: InChI=1S/C15H18N2O2S/c1-10-5-7-17(8-6-10)15-16-14(18)13(20-15)9-12-4-3-11(2)19-12/h3-4,9-10H,5-8H2,1-2H3/b13-9-
Stored Murcko scaffold: N=1[CH]C(SC1N2CCCCC2)=Cc3occc3

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 290.382 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.497; 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 · 1948758