Molecule card · MolClass #17004

1986380

1986380: 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: 17004
InChIKey: DPELXVZRYYSDJE-UHFFFAOYSA-N
Canonical SMILES: CC3Nc4ccccc4(NC3(CSc1nnc(o1)c2ccccc2))
Standard InChI: InChI=1S/C18H14N4OS/c1-12-16(20-15-10-6-5-9-14(15)19-12)11-24-18-22-21-17(23-18)13-7-3-2-4-8-13/h2-10H,11H2,1H3
Stored Murcko scaffold: n1nc(oc1SCc2nc3ccccc3nc2)-c4ccccc4

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: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 90 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 334.397 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.914; 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 · 1986380