Molecule card · MolClass #14709

2062141

2062141: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 14709
InChIKey: POLODSDKFZPSMC-UHFFFAOYSA-N
Canonical SMILES: Cc3cc(NC(=O)Cc1cn2ccsc2(n1))n(n3)c4ccccc4
Standard InChI: InChI=1S/C17H15N5OS/c1-12-9-15(22(20-12)14-5-3-2-4-6-14)19-16(23)10-13-11-21-7-8-24-17(21)18-13/h2-9,11H,10H2,1H3,(H,19,23)
Stored Murcko scaffold: n1ccc(N[CH]Cc2nc3sccn3c2)n1-c4ccccc4

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 337.401 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.587; 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 · 2062141