Molecule card · MolClass #17911

3025499

3025499: 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: 17911
InChIKey: XOPGAFXAALPEMU-UHFFFAOYSA-N
Canonical SMILES: OC(=O)CCN2C(=O)C(CC(=O)Nc1nccs1)SC2(=O)
Standard InChI: InChI=1S/C11H11N3O5S2/c15-7(13-10-12-2-4-20-10)5-6-9(18)14(11(19)21-6)3-1-8(16)17/h2,4,6H,1,3,5H2,(H,16,17)(H,12,13,15)
Stored Murcko scaffold: [N]1[CH]SC([CH]1)C[CH]Nc2nccs2

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: 7; 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: 170.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 329.355 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.717; 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 · 3025499