Molecule card · MolClass #16854

1170886

1170886: 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: 16854
InChIKey: LTNYRMYSSVGRET-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c3ccccc3(NC(=O)CSc2nc1c(C(=O)N(C)C(=O)N1(C))n2(C))
Standard InChI: InChI=1S/C18H19N5O5S/c1-21-13-14(22(2)18(27)23(3)15(13)25)20-17(21)29-9-12(24)19-11-8-6-5-7-10(11)16(26)28-4/h5-8H,9H2,1-4H3,(H,19,24)
Stored Murcko scaffold: n1c(SC[CH]Nc2ccccc2)[nH]c3[CH]N[CH]Nc13

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 132.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 417.441 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.107; 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 · 1170886