Molecule card · MolClass #16917

1612031

1612031: 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: 16917
InChIKey: NBDRQUIFGAJMIB-UHFFFAOYSA-N
Canonical SMILES: NC(=O)C3Cc4cc(ccc4(OC3(=Nc2c(C(N)=O)c1CCCCc1s2)))Br
Standard InChI: InChI=1S/C19H16BrN3O3S/c20-10-5-6-13-9(7-10)8-12(16(21)24)18(26-13)23-19-15(17(22)25)11-3-1-2-4-14(11)27-19/h5-8H,1-4H2,(H2,21,24)(H2,22,25)
Stored Murcko scaffold: N(=C1Oc2ccccc2C=C1)c3sc4c(c3)CCCC4

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.

CCOC(=O)c1c2CCCCc2sc1N=C1Oc2cc(O)ccc2C=C1C(N)=O#151030

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 126.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 446.319 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.823; 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 · 1612031