Molecule card · MolClass #16238

1967594

1967594: 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: 16238
InChIKey: YPQDLFHQOJMQRF-AWQFTUOYSA-N
Canonical SMILES: O=C(NN=Cc1cc2ccccc2(o1))c4csc(CS(=O)(=O)Cc3ccco3)n4
Standard InChI: InChI=1S/C19H15N3O5S2/c23-19(22-20-9-15-8-13-4-1-2-6-17(13)27-15)16-10-28-18(21-16)12-29(24,25)11-14-5-3-7-26-14/h1-10H,11-12H2,(H,22,23)/b20-9+
Stored Murcko scaffold: N(=Cc1oc2ccccc2c1)N[CH]c3nc(sc3)CSCc4occc4

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: 5; 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: 151.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 429.472 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.206; 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 · 1967594