Molecule card · MolClass #17545

1725950

1725950: 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: 17545
InChIKey: DWWWIYVTCQMUKM-UHFFFAOYSA-N
Canonical SMILES: CCC(=O)Nc3c(C#N)c1Nc4ccccc4(Nc1n3(Cc2ccccc2))
Standard InChI: InChI=1S/C21H17N5O/c1-2-18(27)25-20-15(12-22)19-21(24-17-11-7-6-10-16(17)23-19)26(20)13-14-8-4-3-5-9-14/h3-11H,2,13H2,1H3,(H,25,27)
Stored Murcko scaffold: n1c2ccccc2nc3c1ccn3Cc4ccccc4

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.

660363#10932
859291#52388

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 355.393 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.569; 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 · 1725950