Molecule card · MolClass #14629

3574470

3574470: 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: 14629
InChIKey: SVXYJODNGAODRI-UHFFFAOYSA-N
Canonical SMILES: N=C1C=CC=4C(=C1)Oc2cc(ccc2C=4(c3ccc(C=O)cc3))N5CCCCC5
Standard InChI: InChI=1S/C25H22N2O2/c26-19-8-10-21-23(14-19)29-24-15-20(27-12-2-1-3-13-27)9-11-22(24)25(21)18-6-4-17(16-28)5-7-18/h4-11,14-16,26H,1-3,12-13H2
Stored Murcko scaffold: O1c2ccccc2=C(c3ccccc3)c4ccc(cc14)N5CCCCC5

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.

3574000#14557
3574004#14558
3574009#14559
3574086#14574
3574090#14575
3574164#14586
3574168#14587
3574329#14609
3574405#14619
3574409#14620

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 53.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 382.455 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.225; 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 · 3574470