Molecule card · MolClass #15744

3023678

3023678: 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: 15744
InChIKey: XYQIHLDLNHFALM-UHFFFAOYSA-N
Canonical SMILES: CC1CC(C)(C)CC2(C1)(NC(N(N2)c4nc3ccccc3s4)=S)
Standard InChI: InChI=1S/C17H22N4S2/c1-11-8-16(2,3)10-17(9-11)19-14(22)21(20-17)15-18-12-6-4-5-7-13(12)23-15/h4-7,11,20H,8-10H2,1-3H3,(H,19,22)
Stored Murcko scaffold: n1c(sc2ccccc12)N3[CH]NC4(N3)CCCCC4

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 346.516 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.906; 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 · 3023678