Molecule card · MolClass #16807

1688121

1688121: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 16807
InChIKey: NBBJSSGGKWDHLE-UHFFFAOYSA-N
Canonical SMILES: COc4ccccc4(NC(=O)CSc2nc1ccc(cc1s2)NC(=O)CSc3nncn3(C))
Standard InChI: InChI=1S/C21H20N6O3S3/c1-27-12-22-26-20(27)31-10-18(28)23-13-7-8-15-17(9-13)33-21(25-15)32-11-19(29)24-14-5-3-4-6-16(14)30-2/h3-9,12H,10-11H2,1-2H3,(H,23,28)(H,24,29)
Stored Murcko scaffold: n1nc(SC[CH]Nc2ccc3nc(sc3c2)SC[CH]Nc4ccccc4)[nH]c1

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 189.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 500.621 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.66; 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 · 1688121