Molecule card · MolClass #18448

1972482

1972482: 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: 18448
InChIKey: APDJNUNRSAQGEI-XSFVSMFZSA-N
Canonical SMILES: CCOC(=O)c3c(csc3(NC=C2C(C)=NN(c1ccc(C)cc1)C2(=O)))c4ccccc4
Standard InChI: InChI=1S/C25H23N3O3S/c1-4-31-25(30)22-21(18-8-6-5-7-9-18)15-32-23(22)26-14-20-17(3)27-28(24(20)29)19-12-10-16(2)11-13-19/h5-15,26H,4H2,1-3H3/b20-14+
Stored Murcko scaffold: N1=CC(=CNc2scc(c2)-c3ccccc3)[CH]N1c4ccccc4

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: 6; 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: 99.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 445.535 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.223; 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 · 1972482