Molecule card · MolClass #16592

1965443

1965443: 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: 16592
InChIKey: UEFOIDYSCKJQNF-UHFFFAOYSA-N
Canonical SMILES: C=CCCCOC(=O)NNC(=O)CC2C(=O)Nc1ccccc1S2
Standard InChI: InChI=1S/C16H19N3O4S/c1-2-3-6-9-23-16(22)19-18-14(20)10-13-15(21)17-11-7-4-5-8-12(11)24-13/h2,4-5,7-8,13H,1,3,6,9-10H2,(H,17,21)(H,18,20)(H,19,22)
Stored Murcko scaffold: S1c2ccccc2N[CH]C1

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.

1467977#17517
4247641#28776

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 121.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 349.406 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.017; 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 · 1965443