Molecule card · MolClass #17740

1462514

1462514: 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: 17740
InChIKey: AGPGTSNKFTYINC-UHFFFAOYSA-N
Canonical SMILES: CCCN1NC(CCC1(=O))Oc2nc(nc(n2)N(C)C)N(C)C
Standard InChI: InChI=1S/C14H21N7O2/c1-6-9-21-11(22)8-7-10(18-21)23-14-16-12(19(2)3)15-13(17-14)20(4)5/h7-8H,6,9H2,1-5H3
Stored Murcko scaffold: n1cnc(nc1)OC2=NN[CH]C=C2

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 319.363 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.66; 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 · 1462514