Molecule card · MolClass #17680

1404862

1404862: 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: 17680
InChIKey: IFDHPVUYHKWBBF-UHFFFAOYSA-N
Canonical SMILES: CCCN2C(=O)c3ccccc3(NC2(c1ccc(O)c(c1)OCC))
Standard InChI: InChI=1S/C19H22N2O3/c1-3-11-21-18(13-9-10-16(22)17(12-13)24-4-2)20-15-8-6-5-7-14(15)19(21)23/h5-10,12,18,20,22H,3-4,11H2,1-2H3
Stored Murcko scaffold: [N]1[CH]c2ccccc2NC1c3ccccc3

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.

4249489#30167
17511211#32744
17511219#39694
17510204#40441
4250288#44534
24783008#45044
24813074#46870
17510203#46958
24804637#47876
24822865#48779

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 61.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 326.39 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.561; 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 · 1404862