Molecule card · MolClass #17767

2068218

2068218: 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: 17767
InChIKey: SRATWLAHMWUWLH-UHFFFAOYSA-N
Canonical SMILES: O=C(Nc1nnc(o1)c2cccs2)c3ccc4CCCCc4(c3)
Standard InChI: InChI=1S/C17H15N3O2S/c21-15(13-8-7-11-4-1-2-5-12(11)10-13)18-17-20-19-16(22-17)14-6-3-9-23-14/h3,6-10H,1-2,4-5H2,(H,18,20,21)
Stored Murcko scaffold: n1nc(oc1N[CH]c2ccc3c(c2)CCCC3)-c4sccc4

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 325.387 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.091; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 2068218