Molecule card · MolClass #16247

3040364

3040364: 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: 16247
InChIKey: SZYPRTGXJWMFSV-UHFFFAOYSA-N
Canonical SMILES: Cc3nn5c(CN(c1ccccc1)C(=O)c2ccccc2)nnc5(c4ccccc34)
Standard InChI: InChI=1S/C24H19N5O/c1-17-20-14-8-9-15-21(20)23-26-25-22(29(23)27-17)16-28(19-12-6-3-7-13-19)24(30)18-10-4-2-5-11-18/h2-15H,16H2,1H3
Stored Murcko scaffold: n1nc(n2ncc3ccccc3c12)CN([CH]c4ccccc4)c5ccccc5

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 393.441 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.193; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 3040364