Molecule card · MolClass #16362

1974183

1974183: 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: 16362
InChIKey: DVLKJFKJGDYGOD-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c1cc(cc(c1)n5c(C)cc(C(=O)CSc4nnc3cc(C)c2ccccc2n34)c5(C))C(=O)OC
Standard InChI: InChI=1S/C29H26N4O5S/c1-16-10-26-30-31-29(33(26)24-9-7-6-8-22(16)24)39-15-25(34)23-11-17(2)32(18(23)3)21-13-19(27(35)37-4)12-20(14-21)28(36)38-5/h6-14H,15H2,1-5H3
Stored Murcko scaffold: n1nc2ccc3ccccc3n2c1SC[CH]c4ccn(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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 130.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 542.608 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.989; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1974183