Molecule card · MolClass #13812

3131996

3131996: 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: 13812
InChIKey: HVWZDJXUTNNVLC-ZXVVBBHZSA-N
Canonical SMILES: CON=C(C)CCN2CCc3nc(c1ccccc1)c(cc3(C2))c4ccccc4
Standard InChI: InChI=1S/C25H27N3O/c1-19(27-29-2)13-15-28-16-14-24-22(18-28)17-23(20-9-5-3-6-10-20)25(26-24)21-11-7-4-8-12-21/h3-12,17H,13-16,18H2,1-2H3/b27-19+
Stored Murcko scaffold: n1c(-c2ccccc2)c(cc3c1CCNC3)-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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 37.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 385.502 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.068; 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 · 3131996