Molecule card · MolClass #18293

3023233

3023233: 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: 18293
InChIKey: XMOFXXWQTOIWRT-UHFFFAOYSA-N
Canonical SMILES: Nc1nc(cs1)C34(CC2CCC(CC(C2)C3)C4)
Standard InChI: InChI=1S/C14H20N2S/c15-13-16-12(8-17-13)14-5-9-1-2-10(6-14)4-11(3-9)7-14/h8-11H,1-7H2,(H2,15,16)
Stored Murcko scaffold: n1cscc1C23CC4CCC(CC(C4)C2)C3

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 248.389 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.096; 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 · 3023233