Molecule card · MolClass #15819

1642178

1642178: 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: 15819
InChIKey: VYXJIBAEDVOXLT-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc(cc1)Nc2nc(cs2)c3c(C)nc(NC(=O)CC)s3
Standard InChI: InChI=1S/C18H20N4O2S2/c1-4-15(23)22-18-19-11(3)16(26-18)14-10-25-17(21-14)20-12-6-8-13(9-7-12)24-5-2/h6-10H,4-5H2,1-3H3,(H,20,21)(H,19,22,23)
Stored Murcko scaffold: n1csc(c1)-c2nc(sc2)Nc3ccccc3

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.

3144344#10220
2866410#10327
973077#10593
654122#10989
651724#11026
47203388#32941
17407393#51116

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 132.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 388.51 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.008; 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 · 1642178