Molecule card · MolClass #15887

1124571

1124571: 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: 15887
InChIKey: FNONCBXQNHTCBR-UHFFFAOYSA-N
Canonical SMILES: c1ccc(cc1)c4cn(c2cccc(c2)Cl)c5ncnc(NCC3CCCCN3)c45
Standard InChI: InChI=1S/C24H18ClN5/c25-18-9-6-11-20(13-18)30-15-21(17-7-2-1-3-8-17)22-23(28-16-29-24(22)30)27-14-19-10-4-5-12-26-19/h1-13,15-16H,14H2,(H,27,28,29)
Stored Murcko scaffold: n1ccccc1CNc2ncnc3c2c(cn3-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.

Cc1ccc(cc1)n1cc(c2ccccc2)c2c(NCc3ccccn3)ncnc12#151706

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; 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: 55.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 411.887 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.368; 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 · 1124571