Molecule card · MolClass #18196

1987531

1987531: 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: 18196
InChIKey: RSRMCHAZSRUQGV-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C3NN(c1ccccc1)C(=O)c2c3(csc2(NC(=O)C(C)C))
Standard InChI: InChI=1S/C19H19N3O4S/c1-4-26-19(25)15-13-10-27-17(20-16(23)11(2)3)14(13)18(24)22(21-15)12-8-6-5-7-9-12/h5-11H,4H2,1-3H3,(H,20,23)
Stored Murcko scaffold: N1=Cc2cscc2[CH]N1c3ccccc3

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.

24809318#29581
22412167#32653
14726222#40447
4259887#41509
24815134#42847

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 385.439 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.471; 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 · 1987531