Molecule card · MolClass #17016

1562483

1562483: 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: 17016
InChIKey: FSFNIMPBTIXCSH-UHFFFAOYSA-N
Canonical SMILES: CCSC2Nc4c(C(=O)N2(CCc1ccccc1))c3CCCc3s4
Standard InChI: InChI=1S/C19H20N2OS2/c1-2-23-19-20-17-16(14-9-6-10-15(14)24-17)18(22)21(19)12-11-13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3
Stored Murcko scaffold: N1=CN([CH]c2c1sc3c2CCC3)CCc4ccccc4

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 356.508 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.061; 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 · 1562483