Molecule card · MolClass #16608

1708050

1708050: 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: 16608
InChIKey: BKZZLFIIADLHJQ-UHFFFAOYSA-N
Canonical SMILES: Cc1nnc(n1(N))SCC(=O)N4c2ccccc2Sc3ccccc34
Standard InChI: InChI=1S/C17H15N5OS2/c1-11-19-20-17(22(11)18)24-10-16(23)21-12-6-2-4-8-14(12)25-15-9-5-3-7-13(15)21/h2-9H,10,18H2,1H3
Stored Murcko scaffold: n1nc(SC[CH]N2c3ccccc3Sc4ccccc42)[nH]c1

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: 3; 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: 127.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 369.467 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.415; 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 · 1708050