Molecule card · MolClass #14775

1609010

1609010: 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: 14775
InChIKey: URGAGVIUDSOEPP-UHFFFAOYSA-N
Canonical SMILES: C=CCNc1nc(nc(n1)Cl)N2CC3CC(C2)C4CCCC(=O)N4(C3)
Standard InChI: InChI=1S/C17H19ClN6O/c1-2-6-19-16-20-15(18)21-17(22-16)23-8-11-7-12(10-23)13-4-3-5-14(25)24(13)9-11/h2-5,11-12H,1,6-10H2,(H,19,20,21,22)
Stored Murcko scaffold: n1cnc(nc1)N2CC3C4=CC=C[CH]N4CC(C2)C3

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 358.826 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.242; 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 · 1609010