Molecule card · MolClass #15559

1971001

1971001: 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: 15559
InChIKey: UCKWOUOPSKWBKC-JYRVWZFOSA-N
Canonical SMILES: CCOC(=O)Cc3csc(NC=C1N=C(OC1(=O))c2ccc(cc2)Br)n3
Standard InChI: InChI=1S/C17H14BrN3O4S/c1-2-24-14(22)7-12-9-26-17(20-12)19-8-13-16(23)25-15(21-13)10-3-5-11(18)6-4-10/h3-6,8-9H,2,7H2,1H3,(H,19,20)/b13-8-
Stored Murcko scaffold: n1ccsc1NC=C2N=C(O[CH]2)c3ccccc3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 118.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 436.281 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.233; 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 · 1971001