Molecule card · MolClass #14773

2061588

2061588: 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: 14773
InChIKey: XHWHMFCRDAOPDK-NSCUHMNNSA-N
Canonical SMILES: CC1CCN(CC1)C(=O)C=Cc3c(nc2n3(ccs2))Cl
Standard InChI: InChI=1S/C14H16ClN3OS/c1-10-4-6-17(7-5-10)12(19)3-2-11-13(15)16-14-18(11)8-9-20-14/h2-3,8-10H,4-7H2,1H3/b3-2+
Stored Murcko scaffold: n1cc(C=C[CH]N2CCCCC2)n3ccsc13

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 309.816 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.662; 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 · 2061588