Molecule card · MolClass #16377

3125145

3125145: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 16377
InChIKey: WGRFZCSOSZEDCH-UHFFFAOYSA-N
Canonical SMILES: O=S(=O)(c1ccc(cc1)n2cccn2)N4CCCC3CCCCC34
Standard InChI: InChI=1S/C18H23N3O2S/c22-24(23,21-14-3-6-15-5-1-2-7-18(15)21)17-10-8-16(9-11-17)20-13-4-12-19-20/h4,8-13,15,18H,1-3,5-7,14H2
Stored Murcko scaffold: n1cccn1-c2ccc(SN3CCCC4CCCCC34)cc2

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 345.461 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.82; 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 · 3125145