Molecule card · MolClass #16825

1970957

1970957: 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: 16825
InChIKey: DDEKIEWNLHPDSL-UHFFFAOYSA-N
Canonical SMILES: CC(=O)c3cc4C6C=CCC6(CN5C(c1cccc(c1)[N+](=O)[O-])C2CC=CC2c(c3)c45)
Standard InChI: InChI=1S/C26H24N2O3/c1-15(29)18-12-23-20-8-3-6-17(20)14-27-25(16-5-2-7-19(11-16)28(30)31)22-10-4-9-21(22)24(13-18)26(23)27/h2-5,7-9,11-13,17,20-22,25H,6,10,14H2,1H3
Stored Murcko scaffold: c1ccc(cc1)C2N3c4c(cccc4C5C=CCC52)C6C=CCC6C3

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 412.481 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.148; 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 · 1970957