Molecule card · MolClass #15674

1986412

1986412: 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: 15674
InChIKey: TYSGOOQFEPLJAB-UHFFFAOYSA-N
Canonical SMILES: CCOc4cc5CNC(C1COc2ccccc2(C1(=O)))c3cccn3c5(cc4(OCC))
Standard InChI: InChI=1S/C25H24N2O4/c1-3-29-22-12-16-14-26-24(18-15-31-21-10-6-5-8-17(21)25(18)28)19-9-7-11-27(19)20(16)13-23(22)30-4-2/h5-13,15,24,26H,3-4,14H2,1-2H3
Stored Murcko scaffold: O1C=C([CH]c2ccccc12)C3NCc4ccccc4-n5cccc53

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 52.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 416.47 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.468; 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 · 1986412