Molecule card · MolClass #14549

3573927

3573927: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 14549
InChIKey: ZBLRMMOMLFVCBI-UHFFFAOYSA-N
Canonical SMILES: N=C1C=CC=6C(=C1)Oc2cc(ccc2C=6(c3ccc(cc3)CN4CCC5(CC4)(OCCO5)))N7CCCCC7
Standard InChI: InChI=1S/C32H35N3O3/c33-25-8-10-27-29(20-25)38-30-21-26(35-14-2-1-3-15-35)9-11-28(30)31(27)24-6-4-23(5-7-24)22-34-16-12-32(13-17-34)36-18-19-37-32/h4-11,20-21,33H,1-3,12-19,22H2
Stored Murcko scaffold: O1c2ccccc2=C(c3ccc(cc3)CN4CCC5(OCCO5)CC4)c6ccc(cc16)N7CCCCC7

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: 5; 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: 58.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 509.64 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.364; 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 · 3573927