Molecule card · MolClass #17614

2066859

2066859: 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: 17614
InChIKey: XMIBGMLZWKXIQB-UHFFFAOYSA-N
Canonical SMILES: O=C(CSc2nccn2(c1ccc(cc1)Cl))NCCc3ccccc3
Standard InChI: InChI=1S/C19H18ClN3OS/c20-16-6-8-17(9-7-16)23-13-12-22-19(23)25-14-18(24)21-11-10-15-4-2-1-3-5-15/h1-9,12-13H,10-11,14H2,(H,21,24)
Stored Murcko scaffold: n1ccn(c1SC[CH]NCCc2ccccc2)-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: 2; 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: 72.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 371.885 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.103; 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 · 2066859