Molecule card · MolClass #17795

1920087

1920087: 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: 17795
InChIKey: HISDMDRLTAYUKP-YBEGLDIGSA-N
Canonical SMILES: CC1(C)(CC(=O)CC(C1)=NNC(=O)c2ccccc2[N+](=O)[O-])
Standard InChI: InChI=1S/C15H17N3O4/c1-15(2)8-10(7-11(19)9-15)16-17-14(20)12-5-3-4-6-13(12)18(21)22/h3-6H,7-9H2,1-2H3,(H,17,20)/b16-10-
Stored Murcko scaffold: N(N[CH]c1ccccc1)=C2C[CH]CCC2

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: 101.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 303.314 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.741; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1920087