Molecule card · MolClass #15107

1913099

1913099: 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: 15107
InChIKey: JFNJJIBZBZNRAB-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc(cc1[N+](=O)[O-])C(=O)CN2CC(CCC2(=N))Br
Standard InChI: InChI=1S/C15H14BrN3O4/c1-2-23-14-5-3-10(7-12(14)19(21)22)13(20)9-18-8-11(16)4-6-15(18)17/h3-8,17H,2,9H2,1H3
Stored Murcko scaffold: c1ccc(cc1)[CH]CN2C=CC=C[CH]2

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.

1913037#12433
22412104#33579
24804895#38354
24781738#42874

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 380.193 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.692; 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 · 1913099