Molecule card · MolClass #14574

3574086

3574086: 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: 14574
InChIKey: KFDRDOZGCCZRRU-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(C)cc(c1)C3=C5C=CC(=N)C=C5(Oc2cc(ccc23)N4CCCCC4)
Standard InChI: InChI=1S/C26H26N2O/c1-17-12-18(2)14-19(13-17)26-22-8-6-20(27)15-24(22)29-25-16-21(7-9-23(25)26)28-10-4-3-5-11-28/h6-9,12-16,27H,3-5,10-11H2,1-2H3
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
3574090#14575
3574164#14586
3574168#14587
3574329#14609
3574405#14619
3574409#14620
3574470#14629

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: 36.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 382.498 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.403; 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 · 3574086