Molecule card · MolClass #14557

3574000

3574000: 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: 14557
InChIKey: IWNRFLDIXSXXRB-UHFFFAOYSA-N
Canonical SMILES: N=C1C=CC=4C(=C1)Oc2cc(ccc2C=4(c3ccc(F)cc3))N5CCCCC5
Standard InChI: InChI=1S/C24H21FN2O/c25-17-6-4-16(5-7-17)24-20-10-8-18(26)14-22(20)28-23-15-19(9-11-21(23)24)27-12-2-1-3-13-27/h4-11,14-15,26H,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.

3574004#14558
3574009#14559
3574086#14574
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: 372.436 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.69; 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 · 3574000