Molecule card · MolClass #16294

1607572

1607572: 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: 16294
InChIKey: JMPJGXRHDMWFGW-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c4c1CCCCc1sc4(NC(=O)C(C)Sc3nnc(CNC(=O)c2cc(cc(c2)OC)OC)n3(C))
Standard InChI: InChI=1S/C27H33N5O6S2/c1-6-38-26(35)22-19-9-7-8-10-20(19)40-25(22)29-23(33)15(2)39-27-31-30-21(32(27)3)14-28-24(34)16-11-17(36-4)13-18(12-16)37-5/h11-13,15H,6-10,14H2,1-5H3,(H,28,34)(H,29,33)
Stored Murcko scaffold: n1nc([nH]c1SC[CH]Nc2sc3c(c2)CCCC3)CN[CH]c4ccccc4

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 187.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 587.714 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.631; 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 · 1607572