Molecule card · MolClass #15795

2067216

2067216: 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: 15795
InChIKey: JPDMUHBVMTVDPV-UHFFFAOYSA-N
Canonical SMILES: CCN3c1ccccc1SC3(=NC(=O)CSCC(=O)Nc2nccs2)
Standard InChI: InChI=1S/C16H16N4O2S3/c1-2-20-11-5-3-4-6-12(11)25-16(20)19-14(22)10-23-9-13(21)18-15-17-7-8-24-15/h3-8H,2,9-10H2,1H3,(H,17,18,21)
Stored Murcko scaffold: n1ccsc1N[CH]CSC[CH]N=C2Sc3ccccc3N2

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 124.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 392.523 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.757; 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 · 2067216