Molecule card · MolClass #16228

3033892

3033892: 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: 16228
InChIKey: HNPSSUADNRNAAJ-UHFFFAOYSA-N
Canonical SMILES: CCc4cc3c(cc2C(=O)N(CC(=O)N1CC(C)CC(C)C1)NC(CC)n23)s4
Standard InChI: InChI=1S/C21H28N4O2S/c1-5-15-8-16-18(28-15)9-17-21(27)24(22-19(6-2)25(16)17)12-20(26)23-10-13(3)7-14(4)11-23/h8-9,13-14H,5-7,10-12H2,1-4H3
Stored Murcko scaffold: N1=Cn2c(cc3sccc32)[CH]N1C[CH]N4CCCCC4

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: 5; 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: 65.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 400.54 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.544; 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 · 3033892