Molecule card · MolClass #16233

1986310

1986310: 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: 16233
InChIKey: RHOJAIZTIREOJL-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c2cnc(nc2(CSc1nnc(C)s1))Nc3nc4ccccc4(o3)
Standard InChI: InChI=1S/C18H16N6O3S2/c1-3-26-15(25)11-8-19-16(20-13(11)9-28-18-24-23-10(2)29-18)22-17-21-12-6-4-5-7-14(12)27-17/h4-8H,3,9H2,1-2H3,(H,19,20,21,22)
Stored Murcko scaffold: n1nc(sc1)SCc2nc(ncc2)Nc3nc4ccccc4o3

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 169.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 428.491 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.294; 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 · 1986310