Molecule card · MolClass #16272

3123054

3123054: 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: 16272
InChIKey: NRDHDQCVHSEIRS-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)Cn3nnc2c(O)nc(nc23)C4CCCN(C4)S(=O)(=O)c5ccccc5
Standard InChI: InChI=1S/C23H24N6O4S/c1-33-18-11-9-16(10-12-18)14-29-22-20(26-27-29)23(30)25-21(24-22)17-6-5-13-28(15-17)34(31,32)19-7-3-2-4-8-19/h2-4,7-12,17H,5-6,13-15H2,1H3,(H,24,25,30)
Stored Murcko scaffold: n1nn(c2nc(ncc12)C3CN(Sc4ccccc4)CCC3)Cc5ccccc5

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 131.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 480.541 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.772; 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 · 3123054