Molecule card · MolClass #16936

1974080

1974080: 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: 16936
InChIKey: XTVWYWYGXNNEOX-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(no1)NC(=O)CSC3=NC(=O)C(Cc2ccccc2)C(=O)N3
Standard InChI: InChI=1S/C17H16N4O4S/c1-10-7-13(21-25-10)18-14(22)9-26-17-19-15(23)12(16(24)20-17)8-11-5-3-2-4-6-11/h2-7,12H,8-9H2,1H3,(H,18,21,22)(H,19,20,23,24)
Stored Murcko scaffold: n1occc1N[CH]CSC2=N[CH]C([CH]N2)Cc3ccccc3

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 138.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 372.4 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.121; 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 · 1974080