Molecule card · MolClass #16254

3121782

3121782: 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: 16254
InChIKey: YQHUNLKAKYJZBD-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)C4CC(=NN4(C(=O)CSc3ncnc2ccccc23))c5cccs5
Standard InChI: InChI=1S/C24H20N4OS2/c1-16-8-10-17(11-9-16)21-13-20(22-7-4-12-30-22)27-28(21)23(29)14-31-24-18-5-2-3-6-19(18)25-15-26-24/h2-12,15,21H,13-14H2,1H3
Stored Murcko scaffold: n1cnc2ccccc2c1SC[CH]N3N=C(c4sccc4)CC3c5ccccc5

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 111.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 444.575 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.049; 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 · 3121782