Molecule card · MolClass #15396

1852052

1852052: 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: 15396
InChIKey: LTBMZJKQYSXAPG-UHFFFAOYSA-N
Canonical SMILES: CC1CCNC(C1)NC(=O)C4=C(C)NC=2CC(C)(C)CC(=O)C=2C4(c3cc(ccc3Cl)[N+](=O)[O-])
Standard InChI: InChI=1S/C25H25ClN4O4/c1-13-7-8-27-20(9-13)29-24(32)21-14(2)28-18-11-25(3,4)12-19(31)23(18)22(21)16-10-15(30(33)34)5-6-17(16)26/h5-10,22,28H,11-12H2,1-4H3,(H,27,29,32)
Stored Murcko scaffold: n1ccccc1N[CH]C2=CNC3=C([CH]CCC3)C2c4ccccc4

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 114.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 480.944 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.042; 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 · 1852052