Molecule card · MolClass #17350

1982493

1982493: 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: 17350
InChIKey: IASXFFFGJNZMCB-UHFFFAOYSA-N
Canonical SMILES: Cc4ccc(NC(=O)CSC2Nc3ccccc3(NC2(Cc1cccc(c1)[N+](=O)[O-])))c(C)c4
Standard InChI: InChI=1S/C25H22N4O3S/c1-16-10-11-20(17(2)12-16)27-24(30)15-33-25-23(26-21-8-3-4-9-22(21)28-25)14-18-6-5-7-19(13-18)29(31)32/h3-13H,14-15H2,1-2H3,(H,27,30)
Stored Murcko scaffold: n1c(SC[CH]Nc2ccccc2)c(nc3ccccc13)Cc4ccccc4

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 123.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 458.534 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.316; 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 · 1982493