Molecule card · MolClass #15805

3036109

3036109: 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: 15805
InChIKey: XVYKAXTZZSNFRE-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)NC(=O)CSc2nnc(C)n3c4ccsc4(cc23)
Standard InChI: InChI=1S/C18H16N4O2S2/c1-11-20-21-18(15-9-16-14(22(11)15)7-8-25-16)26-10-17(23)19-12-3-5-13(24-2)6-4-12/h3-9H,10H2,1-2H3,(H,19,23)
Stored Murcko scaffold: n1nc(SC[CH]Nc2ccccc2)c3cc4sccc4n3c1

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: 2; 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: 122.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 384.478 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.005; 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 · 3036109