Molecule card · MolClass #15599

3040385

3040385: 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: 15599
InChIKey: ZYQAYIGUSKMMPC-UHFFFAOYSA-N
Canonical SMILES: CC(C)COC(=O)c3c(C)nc(NC(=O)Cc1coc2cc(C)cc(C)c12)s3
Standard InChI: InChI=1S/C21H24N2O4S/c1-11(2)9-27-20(25)19-14(5)22-21(28-19)23-17(24)8-15-10-26-16-7-12(3)6-13(4)18(15)16/h6-7,10-11H,8-9H2,1-5H3,(H,22,23,24)
Stored Murcko scaffold: n1ccsc1N[CH]Cc2coc3ccccc32

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 400.493 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.737; 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 · 3040385