Molecule card · MolClass #15400

1978346

1978346: 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: 15400
InChIKey: RFUUEWFNHZZBRC-UHFFFAOYSA-N
Canonical SMILES: CC1CCCN(C1)CN4C(=O)C2(OCC(CO)(CO2)[N+](=O)[O-])c3ccccc34
Standard InChI: InChI=1S/C19H25N3O6/c1-14-5-4-8-20(9-14)13-21-16-7-3-2-6-15(16)19(17(21)24)27-11-18(10-23,12-28-19)22(25)26/h2-3,6-7,14,23H,4-5,8-13H2,1H3
Stored Murcko scaffold: O1CCCOC12[CH]N(c3ccccc32)CN4CCCCC4

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 105.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 391.419 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.485; 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 · 1978346