Molecule card · MolClass #15311

3121882

3121882: 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: 15311
InChIKey: UZZUZASDCWWLGN-UHFFFAOYSA-N
Canonical SMILES: CC(C)CN3C(=O)c1c(ccs1)n4c(CCCC(=O)N(C)Cc2ccco2)nnc34
Standard InChI: InChI=1S/C21H25N5O3S/c1-14(2)12-25-20(28)19-16(9-11-30-19)26-17(22-23-21(25)26)7-4-8-18(27)24(3)13-15-6-5-10-29-15/h5-6,9-11,14H,4,7-8,12-13H2,1-3H3
Stored Murcko scaffold: n1nc(n-2c1N[CH]c3sccc32)CCC[CH][N]Cc4occc4

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 427.522 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.18; 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 · 3121882