Molecule card · MolClass #17153

1142656

1142656: 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: 17153
InChIKey: TVVSOKALYIIYGY-UHFFFAOYSA-N
Canonical SMILES: O=C1c3c(csc3(NC2CCCCCN12))c4ccccc4
Standard InChI: InChI=1S/C17H16N2OS/c20-17-15-13(12-7-3-1-4-8-12)11-21-16(15)18-14-9-5-2-6-10-19(14)17/h1,3-4,7-8,11H,2,5-6,9-10H2
Stored Murcko scaffold: N=1c2scc(-c3ccccc3)c2[CH]N4C1CCCCC4

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 45.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 296.388 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.092; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1142656