Molecule card · MolClass #15534

1776066

1776066: 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: 15534
InChIKey: LNEBNJGHWFVDHH-UHFFFAOYSA-N
Canonical SMILES: Oc1c(cc(cc1[N+](=O)[O-])Br)C=C3C(=O)n2c4ccccc4(nc2S3)
Standard InChI: InChI=1S/C16H8BrN3O4S/c17-9-5-8(14(21)12(7-9)20(23)24)6-13-15(22)19-11-4-2-1-3-10(11)18-16(19)25-13/h1-7,21H
Stored Murcko scaffold: n1c2ccccc2n3[CH]C(Sc13)=Cc4ccccc4

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.

1973357#15567
3062-0602#24652
24780863#40826
14745181#41677
COc1cc(cc(OC)c1OC(=O)N(C)C)C=C1Sc2nc3ccccc3n2C1=O#151163
COc1cc(cc(OC)c1OC)C=C1Sc2nc3ccccc3n2C1=O#151527

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 418.223 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.995; 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 · 1776066