Molecule card · MolClass #18476

1981048

1981048: 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: 18476
InChIKey: VKKCXDGRGSFCTP-UHFFFAOYSA-N
Canonical SMILES: CCCCOc1ccc(cc1)C=C3C(=O)N2NC(C)C(=O)NC2S3
Standard InChI: InChI=1S/C17H17N3O3S/c1-3-4-9-23-13-7-5-12(6-8-13)10-14-16(22)20-17(24-14)18-15(21)11(2)19-20/h5-8,10H,3-4,9H2,1-2H3
Stored Murcko scaffold: N=1[CH]C=NN2[CH]C(SC12)=Cc3ccccc3

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.

4254995#28409
24822982#37099

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 43.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 343.402 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.28; 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 · 1981048