Molecule card · MolClass #15671

1987234

1987234: 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: 15671
InChIKey: XZVLUHLTACGHER-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CSc2nnc(o2)C3COc4ccccc4(O3)
Standard InChI: InChI=1S/C19H22N4O6S/c1-2-26-19(25)23-9-7-22(8-10-23)16(24)12-30-18-21-20-17(29-18)15-11-27-13-5-3-4-6-14(13)28-15/h3-6,15H,2,7-12H2,1H3
Stored Murcko scaffold: n1nc(oc1SC[CH]N2CC[N]CC2)C3Oc4ccccc4OC3

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 132.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 434.468 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.733; 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 · 1987234