Molecule card · MolClass #17162

1712509

1712509: 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: 17162
InChIKey: CCOLXXYFZUTMHG-UHFFFAOYSA-N
Canonical SMILES: CC1(C)(CC(=O)C=C(C1)Nc2nc(cs2)c3ccccc3)
Standard InChI: InChI=1S/C17H18N2OS/c1-17(2)9-13(8-14(20)10-17)18-16-19-15(11-21-16)12-6-4-3-5-7-12/h3-8,11H,9-10H2,1-2H3,(H,18,19)
Stored Murcko scaffold: n1c(scc1-c2ccccc2)NC3=C[CH]CCC3

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 298.404 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.409; 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 · 1712509