Molecule card · MolClass #18168

1987604

1987604: 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: 18168
InChIKey: QRUTVCISCHPAJC-UHFFFAOYSA-N
Canonical SMILES: Cc1ccsc1c4nc(CSCC(=O)N2CCC3(CC2)(OCCO3))c(C)o4
Standard InChI: InChI=1S/C19H24N2O4S2/c1-13-3-10-27-17(13)18-20-15(14(2)25-18)11-26-12-16(22)21-6-4-19(5-7-21)23-8-9-24-19/h3,10H,4-9,11-12H2,1-2H3
Stored Murcko scaffold: n1c(occ1CSC[CH]N2CCC3(OCCO3)CC2)-c4sccc4

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 118.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 408.538 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.214; 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 · 1987604