Molecule card · MolClass #16813

1240582

1240582: 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: 16813
InChIKey: SOJBKVQHBDYESJ-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c2ccc3C(=O)N(Nc1ccc(nn1)Cl)C(Nc3(c2))SCc4cccc(F)c4
Standard InChI: InChI=1S/C21H15ClFN5O3S/c1-31-20(30)13-5-6-15-16(10-13)24-21(32-11-12-3-2-4-14(23)9-12)28(19(15)29)27-18-8-7-17(22)25-26-18/h2-10H,11H2,1H3,(H,26,27)
Stored Murcko scaffold: n1nc(ccc1)NN2[CH]c3ccccc3N=C2SCc4ccccc4

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: 106.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 471.894 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.224; 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 · 1240582