Molecule card · MolClass #16958

3118093

3118093: 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: 16958
InChIKey: NNHYANQTXMQOEI-UHFFFAOYSA-N
Canonical SMILES: O=C(CSc3nnc1n3(c(cs1)c2ccccc2))N4CCCCCC4
Standard InChI: InChI=1S/C18H20N4OS2/c23-16(21-10-6-1-2-7-11-21)13-25-18-20-19-17-22(18)15(12-24-17)14-8-4-3-5-9-14/h3-5,8-9,12H,1-2,6-7,10-11,13H2
Stored Murcko scaffold: n1nc(SC[CH]N2CCCCCC2)n3c1scc3-c4ccccc4

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 372.51 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.65; 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 · 3118093