Molecule card · MolClass #14041

3186441

3186441: 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: 14041
InChIKey: ZBBREVWIQGCNPE-REWPJTCUSA-N
Canonical SMILES: C=CCC23(N=C(OC3(c1ccccc1N(C)C2(=O)))c4ccc(cc4)OCCCO)
Standard InChI: InChI=1S/C23H24N2O4/c1-3-13-23-20(18-7-4-5-8-19(18)25(2)22(23)27)29-21(24-23)16-9-11-17(12-10-16)28-15-6-14-26/h3-5,7-12,20,26H,1,6,13-15H2,2H3/t20-,23-/m0/s1
Stored Murcko scaffold: [N]1[CH]C2N=C(OC2c3ccccc13)c4ccccc4

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.

3187289#13931
3187290#13933
3187373#13949
3186316#14019
3186455#14051
3186456#14052
3186457#14054
3068062#14055
3068072#14068
3186518#14069
3068117#14083

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 392.449 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.131; 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 · 3186441