Molecule card · MolClass #15272

1933116

1933116: 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: 15272
InChIKey: STAQHFQLHGDVFW-UHFFFAOYSA-N
Canonical SMILES: CC(=O)c1cccc(c1)Oc4ncnc3c4(c2CCCCc2s3)
Standard InChI: InChI=1S/C18H16N2O2S/c1-11(21)12-5-4-6-13(9-12)22-17-16-14-7-2-3-8-15(14)23-18(16)20-10-19-17/h4-6,9-10H,2-3,7-8H2,1H3
Stored Murcko scaffold: n1cnc2sc3c(c2c1Oc4ccccc4)CCCC3

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 324.399 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.893; 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 · 1933116