Molecule card · MolClass #15598

1396204

1396204: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 15598
InChIKey: OFJODUDULHPXQE-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c1cc(cc(c1)C(=O)OC)Nc2nc(C)nc4c2c3CCCc3s4
Standard InChI: InChI=1S/C20H19N3O4S/c1-10-21-17(16-14-5-4-6-15(14)28-18(16)22-10)23-13-8-11(19(24)26-2)7-12(9-13)20(25)27-3/h7-9H,4-6H2,1-3H3,(H,21,22,23)
Stored Murcko scaffold: n1cnc(Nc2ccccc2)c3c1sc4c3CCC4

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 118.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 397.449 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.902; 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 · 1396204