Molecule card · MolClass #15933

1308177

1308177: 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: 15933
InChIKey: RPPGXEPMRRYJIH-UHFFFAOYSA-N
Canonical SMILES: CCOc3ccc4nc(SCC(=O)Nc2c(cnn2(c1ccccc1))C(=O)OCC)sc4(c3)
Standard InChI: InChI=1S/C23H22N4O4S2/c1-3-30-16-10-11-18-19(12-16)33-23(25-18)32-14-20(28)26-21-17(22(29)31-4-2)13-24-27(21)15-8-6-5-7-9-15/h5-13H,3-4,14H2,1-2H3,(H,26,28)
Stored Murcko scaffold: n1ccc(N[CH]CSc2nc3ccccc3s2)n1-c4ccccc4

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 148.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 482.578 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.832; 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 · 1308177