Molecule card · MolClass #17588

1781939

1781939: 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: 17588
InChIKey: RIVDJBDQNBRMOQ-UHFFFAOYSA-N
Canonical SMILES: CC=2NC(=O)NC(c1cccc(c1)[N+](=O)[O-])C=2C(=O)OCC3CCCO3
Standard InChI: InChI=1S/C17H19N3O6/c1-10-14(16(21)26-9-13-6-3-7-25-13)15(19-17(22)18-10)11-4-2-5-12(8-11)20(23)24/h2,4-5,8,13,15H,3,6-7,9H2,1H3,(H2,18,19,22)
Stored Murcko scaffold: O([CH]C1=CN[CH]NC1c2ccccc2)CC3OCCC3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 119.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 361.35 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.053; 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 · 1781939