Molecule card · MolClass #16301

3028893

3028893: 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: 16301
InChIKey: DIFVBVSQEJQJIR-UHFFFAOYSA-N
Canonical SMILES: O=C(CSc2nnc(CNC(=O)c1c(F)cccc1Cl)o2)N3CCCC3
Standard InChI: InChI=1S/C16H16ClFN4O3S/c17-10-4-3-5-11(18)14(10)15(24)19-8-12-20-21-16(25-12)26-9-13(23)22-6-1-2-7-22/h3-5H,1-2,6-9H2,(H,19,24)
Stored Murcko scaffold: n1nc(oc1SC[CH]N2CCCC2)CN[CH]c3ccccc3

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: 4; 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: 113.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 398.841 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.368; 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 · 3028893