Structure of molecule 14955

Molecule card · MolClass #14955

1944172

1944172: 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
14955
InChIKey
HHBSFVKYGFOQFZ-VBKFSLOCSA-N
Canonical SMILES
CC3(C)(C(c1ccco1)=[N+]([O-])C2(CCCCCC2(=NO))N3(O))
Standard InChI
InChI=1S/C15H21N3O4/c1-14(2)13(11-7-6-10-22-11)17(20)15(18(14)21)9-5-3-4-8-12(15)16-19/h6-7,10,19,21H,3-5,8-9H2,1-2H3/b16-12-
Stored Murcko scaffold
o1cccc1C2=[NH+]C3([CH]CCCCC3)NC2

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
0
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
95.27 Ų
CDK 2.12 · 2026-08-19
Molecular weight
307.346 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.038
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 · 1944172