Structure of molecule 15382

Molecule card · MolClass #15382

1945339

1945339: 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
15382
InChIKey
FQRLCQWJNNNAFT-UHFFFAOYSA-N
Canonical SMILES
CCC(CO)N1CC2(C=CCC(C1)(C2)[N+](=O)[O-])[N+](=O)[O-]
Standard InChI
InChI=1S/C12H19N3O5/c1-2-10(6-16)13-8-11(14(17)18)4-3-5-12(7-11,9-13)15(19)20/h3-4,10,16H,2,5-9H2,1H3
Stored Murcko scaffold
C1=CC2CNCC(C1)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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
109.75 Ų
CDK 2.12 · 2026-08-19
Molecular weight
285.297 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.558
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 · 1945339