Structure of molecule 15412

Molecule card · MolClass #15412

1874367

1874367: 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
15412
InChIKey
FWYWMSAJUYAINL-UHFFFAOYSA-N
Canonical SMILES
CC=3Nc1ncnn1C(c2cccc(c2)[N+](=O)[O-])C=3C(=O)NC4CCCCN4
Standard InChI
InChI=1S/C18H15N7O3/c1-11-15(17(26)23-14-7-2-3-8-19-14)16(24-18(22-11)20-10-21-24)12-5-4-6-13(9-12)25(27)28/h2-10,16H,1H3,(H,19,23,26)(H,20,21,22)
Stored Murcko scaffold
n1cnn2c1NC=C([CH]Nc3ncccc3)C2c4ccccc4

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
127.87 Ų
CDK 2.12 · 2026-08-19
Molecular weight
377.357 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.479
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 · 1874367