Molecule card · MolClass #14600

3574249

3574249: 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: 14600
InChIKey: ZDWMHFBFVWCOBW-UHFFFAOYSA-N
Canonical SMILES: N=C1C=CC=5C(=C1)Oc2cc(ccc2C=5(c3ccc4OCOc4(c3)))N6CCCCC6
Standard InChI: InChI=1S/C25H22N2O3/c26-17-5-7-19-22(13-17)30-23-14-18(27-10-2-1-3-11-27)6-8-20(23)25(19)16-4-9-21-24(12-16)29-15-28-21/h4-9,12-14,26H,1-3,10-11,15H2
Stored Murcko scaffold: O1c2ccccc2=C(c3ccc4OCOc4c3)c5ccc(cc15)N6CCCCC6

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 54.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 398.455 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.018; 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 · 3574249