Molecule card · MolClass #15423

2068871

2068871: 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: 15423
InChIKey: BZHFOPRUBSDGHY-NTEUORMPSA-N
Canonical SMILES: Cc3ccc(N=C2NC(=O)C(=Cc1cccs1)S2)c(C)c3
Standard InChI: InChI=1S/C16H14N2OS2/c1-10-5-6-13(11(2)8-10)17-16-18-15(19)14(21-16)9-12-4-3-7-20-12/h3-9H,1-2H3,(H,17,18,19)/b14-9+
Stored Murcko scaffold: N(c1ccccc1)=C2SC([CH]N2)=Cc3sccc3

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 314.428 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.82; 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 · 2068871