Molecule card · MolClass #18004

3120812

3120812: 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: 18004
InChIKey: ZXRLQODKPTXZNW-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc(cc1)c3cn4c2ccc(cc2sc4(n3))C(=O)N5CCN(C)CC5
Standard InChI: InChI=1S/C23H24N4O2S/c1-3-29-18-7-4-16(5-8-18)19-15-27-20-9-6-17(14-21(20)30-23(27)24-19)22(28)26-12-10-25(2)11-13-26/h4-9,14-15H,3,10-13H2,1-2H3
Stored Murcko scaffold: n1c(cn2c1sc3cc(ccc32)[CH]N4CCNCC4)-c5ccccc5

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 420.529 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.796; 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 · 3120812