Molecule card · MolClass #17741

1783912

1783912: 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: 17741
InChIKey: SEVAWJSPGIAIHX-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(c(C)c1)N3C(=O)CSC3(c2cccc(c2)[N+](=O)[O-])
Standard InChI: InChI=1S/C17H16N2O3S/c1-11-6-7-15(12(2)8-11)18-16(20)10-23-17(18)13-4-3-5-14(9-13)19(21)22/h3-9,17H,10H2,1-2H3
Stored Murcko scaffold: S1C[CH]N(c2ccccc2)C1c3ccccc3

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.

4249546#28990
BTB 00803#80306
S 11729#80676
CC1SC(N(C1=O)c1ccc(C)cc1)c1ccc(C)cc1#152496
Fc1ccc(cc1)N1C(SCC1=O)c1ccc(Cl)c(Cl)c1#154157

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 328.387 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.723; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1783912