Molecule card · MolClass #18405

1785293

1785293: 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: 18405
InChIKey: SUQLDIGMLLWLIT-UHFFFAOYSA-N
Canonical SMILES: CCC(=O)N4N=C2C1CCN(CC1)C2C4(c3ccc(cc3)[N+](=O)[O-])
Standard InChI: InChI=1S/C17H20N4O3/c1-2-14(22)20-16(12-3-5-13(6-4-12)21(23)24)17-15(18-20)11-7-9-19(17)10-8-11/h3-6,11,16-17H,2,7-10H2,1H3
Stored Murcko scaffold: N=1[N]C(c2ccccc2)C3C1C4CCN3CC4

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.

22400533#27753
17403443#37675
17403280#37875
22400534#38613
[O-][N+](=O)c1cccc(c1)C1C2N3CCC(CC3)C2=NN1C(C)=O#151169
COc1ccc(cc1)C1C2N3CCC(CC3)C2=NN1C(C)=O#151170

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 79.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 328.366 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.606; 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 · 1785293