Molecule card · MolClass #15404

1611237

1611237: 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: 15404
InChIKey: GASFFLWTFGKVIO-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)CSc2nc1c(C(=O)N(C)C(=O)N1(C))n2(C)
Standard InChI: InChI=1S/C12H16N4O4S/c1-5-20-7(17)6-21-11-13-9-8(14(11)2)10(18)16(4)12(19)15(9)3/h5-6H2,1-4H3
Stored Murcko scaffold: n1c[nH]c2[CH]N[CH]Nc12

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.

HMDB01991#24028
HMDB06039#24177

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 103.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 312.346 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.13; 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 · 1611237