Molecule card · MolClass #16371

3036187

3036187: 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: 16371
InChIKey: KNBSCGZZNKEPKA-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)N2CCN(CC2(C))C(=O)c4c(C)c3C(=O)N5CCCCC5(Nc3s4)
Standard InChI: InChI=1S/C24H28N4O2S/c1-15-7-9-18(10-8-15)27-13-12-26(14-16(27)2)24(30)21-17(3)20-22(31-21)25-19-6-4-5-11-28(19)23(20)29/h7-10,16H,4-6,11-14H2,1-3H3
Stored Murcko scaffold: N=1c2sc(cc2[CH]N3C1CCCC3)[CH]N4CCN(c5ccccc5)CC4

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 436.572 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.779; 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 · 3036187