Molecule card · MolClass #15349

1973973

1973973: 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: 15349
InChIKey: XTXVVMILRVSWHF-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c2c(C)c1c(nc(CC(=O)OC)nc1s2)Nc3cc(ccc3(OC))[N+](=O)[O-]
Standard InChI: InChI=1S/C20H20N4O7S/c1-5-31-20(26)17-10(2)16-18(22-14(9-15(25)30-4)23-19(16)32-17)21-12-8-11(24(27)28)6-7-13(12)29-3/h6-8H,5,9H2,1-4H3,(H,21,22,23)
Stored Murcko scaffold: n1cnc(Nc2ccccc2)c3ccsc13

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.

1632793#13207
1432230#13565
1272557#14755
1124687#15111
1977948#16329
49642002#31367
Cc1sc2ncnc(Nc3ccc(Br)cc3)c2c1C#151499
CCOC(=O)c1sc2nc(CC(=O)OC)nc(Nc3ccc(OC)cc3OC)c2c1C#151735
CCOC(=O)c1sc2ncnc(Nc3cccc(NC(C)=O)c3)c2c1C#151738

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 171.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 460.462 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.186; 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 · 1973973