Molecule card · MolClass #16714

1989043

1989043: 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: 16714
InChIKey: SIUBNUKVWGDRPS-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)CNC(=O)C(C)Sc2nc3nc(C)cc(C)n3(n2)
Standard InChI: InChI=1S/C18H21N5OS/c1-11-5-7-15(8-6-11)10-19-16(24)14(4)25-18-21-17-20-12(2)9-13(3)23(17)22-18/h5-9,14H,10H2,1-4H3,(H,19,24)
Stored Murcko scaffold: n1cccn2nc(nc12)SC[CH]NCc3ccccc3

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 97.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 355.459 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.584; 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 · 1989043