Molecule card · MolClass #17539

1978135

1978135: 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: 17539
InChIKey: SEMGAZNWASIYPF-UHFFFAOYSA-N
Canonical SMILES: COc2ccc(NC(=O)CSC1NC(N)C(C#N)CC1(C#N))c(c2)[N+](=O)[O-]
Standard InChI: InChI=1S/C16H12N6O4S/c1-26-11-2-3-12(13(5-11)22(24)25)20-14(23)8-27-16-10(7-18)4-9(6-17)15(19)21-16/h2-5H,8H2,1H3,(H2,19,21)(H,20,23)
Stored Murcko scaffold: n1ccccc1SC[CH]Nc2ccccc2

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 193.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 384.371 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.425; 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 · 1978135