Molecule card · MolClass #16321

2068311

2068311: 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: 16321
InChIKey: LODKYLXEPONTRF-UHFFFAOYSA-N
Canonical SMILES: CSc4nc3ccc2nc(NC(=O)C1=COCCO1)sc2c3s4
Standard InChI: InChI=1S/C14H11N3O3S3/c1-21-14-16-8-3-2-7-10(11(8)23-14)22-13(15-7)17-12(18)9-6-19-4-5-20-9/h2-3,6H,4-5H2,1H3,(H,15,17,18)
Stored Murcko scaffold: n1csc2c1ccc3nc(sc32)N[CH]C=4OCCOC4

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 155.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 365.454 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.963; 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 · 2068311