Molecule card · MolClass #16283

1423287

1423287: 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: 16283
InChIKey: MJTNCZKHINCBBA-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c4c(csc4(NC(=O)CSc3nnc2cc(C)c1ccccc1n23))c5ccc(OC)c(c5)OC
Standard InChI: InChI=1S/C28H26N4O5S2/c1-5-37-27(34)25-19(17-10-11-21(35-3)22(13-17)36-4)14-38-26(25)29-24(33)15-39-28-31-30-23-12-16(2)18-8-6-7-9-20(18)32(23)28/h6-14H,5,15H2,1-4H3,(H,29,33)
Stored Murcko scaffold: n1nc2ccc3ccccc3n2c1SC[CH]Nc4scc(c4)-c5ccccc5

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 157.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 562.663 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.634; 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 · 1423287