Molecule card · MolClass #15778

1984821

1984821: 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: 15778
InChIKey: BXSFUKRCGLOBQQ-UHFFFAOYSA-N
Canonical SMILES: CN(c1ccccc1)c2nc(nc(n2)n3ccnc3)N4CCCC4
Standard InChI: InChI=1S/C17H19N7/c1-22(14-7-3-2-4-8-14)15-19-16(23-10-5-6-11-23)21-17(20-15)24-12-9-18-13-24/h2-4,7-9,12-13H,5-6,10-11H2,1H3
Stored Murcko scaffold: n1ccn(c1)-c2nc(nc(n2)N3CCCC3)Nc4ccccc4

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 62.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 321.38 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.086; 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 · 1984821