Molecule card · MolClass #15199

1974339

1974339: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 15199
InChIKey: HLTHRCFANXVYES-UHFFFAOYSA-N
Canonical SMILES: CCCCNc2nc(nc3nc(NCCO)n(Cc1ccccc1)c23)Cl
Standard InChI: InChI=1S/C18H23ClN6O/c1-2-3-9-20-15-14-16(23-17(19)22-15)24-18(21-10-11-26)25(14)12-13-7-5-4-6-8-13/h4-8,26H,2-3,9-12H2,1H3,(H2,20,21,22,23,24)
Stored Murcko scaffold: n1cnc2ncn(c2c1)Cc3ccccc3

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.

853040#29674
14741794#32559
14746361#33003
861461#46641
860866#46735

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 374.868 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.203; 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 · 1974339