Molecule card · MolClass #17959

1786037

1786037: 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: 17959
InChIKey: SKBBHBNUUXAXJS-UHFFFAOYSA-N
Canonical SMILES: O=[N+]([O-])c2ccc3OC4(CCCCC4(C(C#Cc1ccccc1)c3(c2)))N5CCOCC5
Standard InChI: InChI=1S/C25H26N2O4/c28-27(29)20-10-12-24-22(18-20)21(11-9-19-6-2-1-3-7-19)23-8-4-5-13-25(23,31-24)26-14-16-30-17-15-26/h1-3,6-7,10,12,18,21,23H,4-5,8,13-17H2
Stored Murcko scaffold: C(#CC1c2ccccc2OC3(N4CCOCC4)CCCCC13)c5ccccc5

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 64.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 418.486 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.111; 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 · 1786037