Molecule card · MolClass #17248

1977243

1977243: 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: 17248
InChIKey: XGOCTASFFCFPOK-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)CSc3nc2ccccc2n3S(=O)(=O)c4cccc(c4)[N+](=O)[O-]
Standard InChI: InChI=1S/C23H25N5O7S2/c1-2-35-23(30)26-12-10-16(11-13-26)24-21(29)15-36-22-25-19-8-3-4-9-20(19)27(22)37(33,34)18-7-5-6-17(14-18)28(31)32/h3-9,14,16H,2,10-13,15H2,1H3,(H,24,29)
Stored Murcko scaffold: n1c(SC[CH]NC2CC[N]CC2)n(Sc3ccccc3)c4ccccc14

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: 7; 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: 187.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 547.607 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.988; 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 · 1977243