Molecule card · MolClass #14906

1933829

1933829: 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: 14906
InChIKey: OJXQONJVNVLKQQ-KOEQRZSOSA-N
Canonical SMILES: CCCCCc1ccc(cc1)C(C)=NNc2cc(ncn2)n3cc(C)cn3
Standard InChI: InChI=1S/C21H26N6/c1-4-5-6-7-18-8-10-19(11-9-18)17(3)25-26-20-12-21(23-15-22-20)27-14-16(2)13-24-27/h8-15H,4-7H2,1-3H3,(H,22,23,26)/b25-17+
Stored Murcko scaffold: N(=Cc1ccccc1)Nc2ncnc(c2)-n3nccc3

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.

1933740#14926
17407827#30188
17414060#42462
17403395#43742

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; 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: 67.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 362.472 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.594; 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 · 1933829