Molecule card · MolClass #17849

2023164

2023164: 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: 17849
InChIKey: WQQOOZKLUBSLIK-NJNPRVFISA-N
Canonical SMILES: CCOC2OC(=CC(c1ccsc1)C2(CCCO))C(=O)NCCNC3CCC(CN3)[N+](=O)[O-]
Standard InChI: InChI=1S/C22H28N4O6S/c1-2-31-22-17(4-3-10-27)18(15-7-11-33-14-15)12-19(32-22)21(28)24-9-8-23-20-6-5-16(13-25-20)26(29)30/h5-7,11-14,17-18,22,27H,2-4,8-10H2,1H3,(H,23,25)(H,24,28)/t17-,18+,22+/m0/s1
Stored Murcko scaffold: n1ccccc1NCCN[CH]C=2OCCC(C2)c3cscc3

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 164.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 476.548 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.696; 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 · 2023164