Molecule card · MolClass #16214

3125149

3125149: 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: 16214
InChIKey: BGUJGMZAKNXIBP-UHFFFAOYSA-N
Canonical SMILES: CC2NN1C(=O)c3ccc(cc3(NC1S2))C(=O)NCc4ccc5OCOc5(c4)
Standard InChI: InChI=1S/C19H14N4O4S/c1-10-22-23-18(25)13-4-3-12(7-14(13)21-19(23)28-10)17(24)20-8-11-2-5-15-16(6-11)27-9-26-15/h2-7H,8-9H2,1H3,(H,20,24)
Stored Murcko scaffold: N1=CSC2=Nc3cc(ccc3[CH]N12)[CH]NCc4ccc5OCOc5c4

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 64.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 394.406 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.222; 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 · 3125149