Structure of molecule 16587

Molecule card · MolClass #16587

3030395

3030395: 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
16587
InChIKey
YQFYPMKLQNIWJD-UHFFFAOYSA-N
Canonical SMILES
CC2CSC3NCC(C(=O)N(C)c1ccccc1)C(=O)N23
Standard InChI
InChI=1S/C15H13N3O2S/c1-10-9-21-15-16-8-12(14(20)18(10)15)13(19)17(2)11-6-4-3-5-7-11/h3-9H,1-2H3
Stored Murcko scaffold
[N]([CH]C1=CN=C2SC=CN2[CH]1)c3ccccc3

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.

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
3
CDK 2.12 · 2026-08-19
Topological polar surface area
37.38 Ų
CDK 2.12 · 2026-08-19
Molecular weight
299.349 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.868
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 · 3030395