Structure of molecule 15105

Molecule card · MolClass #15105

1930723

1930723: 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
15105
InChIKey
QYWIWLBZTHXNOY-LZYBPNLTSA-N
Canonical SMILES
CCOC(=O)c2c(N=CN(C)C)c1cc(cnc1n2(C))[N+](=O)[O-]
Standard InChI
InChI=1S/C14H17N5O4/c1-5-23-14(20)12-11(16-8-17(2)3)10-6-9(19(21)22)7-15-13(10)18(12)4/h6-8H,5H2,1-4H3/b16-8+
Stored Murcko scaffold
n1cccc2cc[nH]c12

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
102.86 Ų
CDK 2.12 · 2026-08-19
Molecular weight
319.316 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.754
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 · 1930723