Molecule card · MolClass #16631

3124210

3124210: 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: 16631
InChIKey: FEZLBFKXMWATLJ-UHFFFAOYSA-N
Canonical SMILES: O=C(CCc1ccccc1)Nc3nn2c(nnc2s3)c4ccccc4
Standard InChI: InChI=1S/C18H15N5OS/c24-15(12-11-13-7-3-1-4-8-13)19-17-22-23-16(20-21-18(23)25-17)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,19,22,24)
Stored Murcko scaffold: n1nc(-c2ccccc2)n3nc(sc13)N[CH]CCc4ccccc4

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: 100.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 349.411 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.544; 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 · 3124210