Molecule card · MolClass #15216

1975872

1975872: 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: 15216
InChIKey: BRZPFARADJSAOM-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1c5ccc(C=C3C(=O)n2c4cc(C)cc(C)c4(nc2S3))o5)[N+](=O)[O-]
Standard InChI: InChI=1S/C23H17N3O5S/c1-12-8-13(2)21-17(9-12)25-22(27)20(32-23(25)24-21)11-15-5-7-19(31-15)16-10-14(26(28)29)4-6-18(16)30-3/h4-11H,1-3H3
Stored Murcko scaffold: n1c2ccccc2n3[CH]C(Sc13)=Cc4oc(cc4)-c5ccccc5

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.

1666423#15457
49679608#34340
49679500#34341
49679278#34342
49645455#34419
26671137#34527
24823311#47702

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 447.465 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.949; 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 · 1975872