Molecule card · MolClass #15092

1438367

1438367: 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: 15092
InChIKey: ZFVKJXIXLUKEKF-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)CNc1ncnc2c1c(cs2)c3ccccc3
Standard InChI: InChI=1S/C16H15N3O2S/c1-2-21-13(20)8-17-15-14-12(11-6-4-3-5-7-11)9-22-16(14)19-10-18-15/h3-7,9-10H,2,8H2,1H3,(H,17,18,19)
Stored Murcko scaffold: n1cnc2scc(-c3ccccc3)c2c1

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.

1944102#15576
26669971#28426
22402368#38695
24828528#42045

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 92.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 313.376 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.621; 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 · 1438367