Molecule card · MolClass #15319

1946865

1946865: 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: 15319
InChIKey: QBPWXUQYOYYVHP-BUHFOSPRSA-N
Canonical SMILES: Oc1cccc(c1)N=C4NC(=O)C(=C3C(=O)Nc2ccccc23)S4
Standard InChI: InChI=1S/C17H11N3O3S/c21-10-5-3-4-9(8-10)18-17-20-16(23)14(24-17)13-11-6-1-2-7-12(11)19-15(13)22/h1-8,21H,(H,19,22)(H,18,20,23)/b14-13+
Stored Murcko scaffold: N(c1ccccc1)=C2SC([CH]N2)=C3[CH]Nc4ccccc43

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 337.354 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.783; 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 · 1946865