Molecule card · MolClass #13818

3012420

3012420: 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: 13818
InChIKey: ZNDLMMWGIFFBCM-UVHVYUIXSA-N
Canonical SMILES: C=CCC3C=CC(ON=C(C)CCN2CCCc1nc(C)c(C)cc12)C(CO)O3
Standard InChI: InChI=1S/C23H33N3O3/c1-5-7-19-9-10-22(23(15-27)28-19)29-25-17(3)11-13-26-12-6-8-20-21(26)14-16(2)18(4)24-20/h5,9-10,14,19,22-23,27H,1,6-8,11-13,15H2,2-4H3/b25-17+/t19-,22+,23-/m1/s1
Stored Murcko scaffold: N(OC1C=CCOC1)=CCCN2c3cccnc3CCC2

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 399.527 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.294; 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 · 3012420