Molecule card · MolClass #18364

3020471

3020471: 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: 18364
InChIKey: UXFIAMBYUFBUPA-DQRAZIAOSA-N
Canonical SMILES: C=CCN3C(=Nc1ccc(C)cc1)SC(C)C3(c2ccc(cc2)OC)
Standard InChI: InChI=1S/C21H22N2OS/c1-5-14-23-20(17-8-12-19(24-4)13-9-17)16(3)25-21(23)22-18-10-6-15(2)7-11-18/h5-13H,1,14H2,2-4H3/b22-21-
Stored Murcko scaffold: N(c1ccccc1)=C2SC=C(N2)c3ccccc3

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.

1873872#12552
1706330#16964

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 21.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 350.479 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.618; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 3020471