Molecule card · MolClass #15193

1974383

1974383: 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: 15193
InChIKey: XWHXDCAHTUWYOT-UHFFFAOYSA-N
Canonical SMILES: Cc1c(C)sc2ncnc(c12)SCC(=O)NC45(CC3CC(CC(C3)C4)C5)
Standard InChI: InChI=1S/C20H25N3OS2/c1-11-12(2)26-19-17(11)18(21-10-22-19)25-9-16(24)23-20-6-13-3-14(7-20)5-15(4-13)8-20/h10,13-15H,3-9H2,1-2H3,(H,23,24)
Stored Murcko scaffold: n1cnc(SC[CH]NC23CC4CC(CC(C4)C2)C3)c5ccsc15

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 387.565 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.67; 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 · 1974383