Molecule card · MolClass #16444

1316022

1316022: 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: 16444
InChIKey: WYXUXEPPWYLOSO-UHFFFAOYSA-N
Canonical SMILES: CCN(CC1CCNCC1)C(=O)c4cc3c(C)nn(c2ccc(cc2)Cl)c3s4
Standard InChI: InChI=1S/C21H19ClN4OS/c1-3-25(13-15-8-10-23-11-9-15)20(27)19-12-18-14(2)24-26(21(18)28-19)17-6-4-16(22)5-7-17/h4-12H,3,13H2,1-2H3
Stored Murcko scaffold: n1ccc(cc1)C[N][CH]c2sc3c(cnn3-c4ccccc4)c2

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 410.922 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.33; 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 · 1316022