Molecule card · MolClass #16357

1275320

1275320: 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: 16357
InChIKey: SDHICQMKHKUREC-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1(C))c3nnc(c2ccccc23)n5nnc4ccccc45
Standard InChI: InChI=1S/C22H17N5/c1-14-11-12-16(13-15(14)2)21-17-7-3-4-8-18(17)22(25-24-21)27-20-10-6-5-9-19(20)23-26-27/h3-13H,1-2H3
Stored Murcko scaffold: n1nc(c2ccccc2c1-c3ccccc3)-n4nnc5ccccc54

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.

14744376#33323
14744769#38365

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 56.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 351.405 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.851; 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 · 1275320