Molecule card · MolClass #17677

1972827

1972827: 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: 17677
InChIKey: WEYSXVKKUBNLON-UHFFFAOYSA-N
Canonical SMILES: O=C3CC(CC=4Nc1ccccc1N(C(=O)C(F)(F)F)C(c2ccco2)C3=4)c5cccc(c5)[N+](=O)[O-]
Standard InChI: InChI=1S/C25H18F3N3O5/c26-25(27,28)24(33)30-19-8-2-1-7-17(19)29-18-12-15(14-5-3-6-16(11-14)31(34)35)13-20(32)22(18)23(30)21-9-4-10-36-21/h1-11,15,23,29H,12-13H2
Stored Murcko scaffold: [N]1c2ccccc2NC3=C([CH]CC(c4ccccc4)C3)C1c5occc5

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 105.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 497.424 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.934; 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 · 1972827