Molecule card · MolClass #16095

1945801

1945801: 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: 16095
InChIKey: OXFMCQCXTYOOQV-UHFFFAOYSA-N
Canonical SMILES: CN3C(=O)C(C(NCC1CCCO1)c2ccccc23)[N+](=O)[O-]
Standard InChI: InChI=1S/C15H17N3O4/c1-17-12-7-3-2-6-11(12)13(14(15(17)19)18(20)21)16-9-10-5-4-8-22-10/h2-3,6-7,10,16H,4-5,8-9H2,1H3
Stored Murcko scaffold: O1CCCC1CNC2=C[CH]Nc3ccccc32

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: 81.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 303.314 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.784; 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 · 1945801