Molecule card · MolClass #15196

1908545

1908545: 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: 15196
InChIKey: KXERYEJCOSBGJZ-UHFFFAOYSA-N
Canonical SMILES: O=C(Nc1ccccc1)N=C(Cn2cncn2)NNC3CCCC(N3)Cl
Standard InChI: InChI=1S/C16H15ClN8O/c17-13-7-4-8-14(21-13)23-24-15(9-25-11-18-10-19-25)22-16(26)20-12-5-2-1-3-6-12/h1-8,10-11H,9H2,(H,21,23)(H2,20,22,24,26)
Stored Murcko scaffold: n1cnn(c1)CC(=N[CH]Nc2ccccc2)NNc3ncccc3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 370.797 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.131; 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 · 1908545