Molecule card · MolClass #17104

1937850

1937850: 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: 17104
InChIKey: ZOFWZHBGTQVFBD-RVDMUPIBSA-N
Canonical SMILES: Cc1cccc(c1)C=C3C(=O)N(CN2CCCCC2)C(=O)S3
Standard InChI: InChI=1S/C17H20N2O2S/c1-13-6-5-7-14(10-13)11-15-16(20)19(17(21)22-15)12-18-8-3-2-4-9-18/h5-7,10-11H,2-4,8-9,12H2,1H3/b15-11+
Stored Murcko scaffold: S1[CH]N([CH]C1=Cc2ccccc2)CN3CCCCC3

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 316.42 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.501; 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 · 1937850