Molecule card · MolClass #16622

1970144

1970144: 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: 16622
InChIKey: ZDPSJIXASODMEQ-UHFFFAOYSA-N
Canonical SMILES: Cc1csc(n1)c3cc(C(=O)NNC(=O)OCC2CCC(=O)N2)sc3SC
Standard InChI: InChI=1S/C16H18N4O4S3/c1-8-7-26-14(17-8)10-5-11(27-15(10)25-2)13(22)19-20-16(23)24-6-9-3-4-12(21)18-9/h5,7,9H,3-4,6H2,1-2H3,(H,18,21)(H,19,22)(H,20,23)
Stored Murcko scaffold: n1ccsc1-c2csc([CH]NN[CH]OCC3N[CH]CC3)c2

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 191.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 426.537 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.461; 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 · 1970144